3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride

C98H130ClN4O38P3 — CID 172917296

About 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride

3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride (PubChem CID 172917296) has the molecular formula C98H130ClN4O38P3 and a molecular weight of 2106.51 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride.

Molecular Properties

• Compound Name: 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride
• PubChem CID: 172917296
• Molecular Formula: C98H130ClN4O38P3
• Molecular Weight: 2106.51 g/mol
• Exact Mass: 2104.75
• IUPAC Name: 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride
• SMILES: C#CCON.C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(/C(C)=N/OC)c(=O)oc3c2C)OC2(CCCC2)[C@@H]1OC.CO/N=C(\C)c1c(O)c2ccc(OC3OC4(CCCC4)C(OC)C(O)C3OP)c(C)c2oc1=O.COC1C(O)C(OP)C(Oc2ccc3c(O)c(C(C)=O)c(=O)oc3c2C)OC12CCCC2.COC1[C@@H](C)C(OP)C(Oc2ccc3c(O)c(C(C)=O)c(=O)oc3c2C)OC12CCCC2.Cl.[H][3H].[H][3H].[H][3H]
• InChI: InChI=1S/C27H32N2O11.C23H30NO9P.C23H29O8P.C22H27O9P.C3H5NO.ClH.3H2/c1-6-13-36-29-26(33)39-22-20(31)25(40-27(23(22)34-4)11-7-8-12-27)37-17-10-9-16-19(30)18(15(3)28-35-5)24(32)38-21(16)14(17)2;1-11-14(8-7-13-16(25)15(12(2)24-29-4)21(27)31-18(11)13)30-22-19(33-34)17(26)20(28-3)23(32-22)9-5-6-10-23;1-11-15(8-7-14-17(25)16(13(3)24)21(26)29-18(11)14)28-22-19(31-32)12(2)20(27-4)23(30-22)9-5-6-10-23;1-10-13(7-6-12-15(24)14(11(2)23)20(26)29-17(10)12)28-21-18(31-32)16(25)19(27-3)22(30-21)8-4-5-9-22;1-2-3-5-4;;;;/h1,9-10,20,22-23,25,30-31H,7-8,11-13H2,2-5H3,(H,29,33);7-8,17,19-20,22,25-26H,5-6,9-10,34H2,1-4H3;7-8,12,19-20,22,25H,5-6,9-10,32H2,1-4H3;6-7,16,18-19,21,24-25H,4-5,8-9,32H2,1-3H3;1H,3-4H2;4*1H/b28-15+;24-12+;;;;;;;/t20-,22+,23-,25-;;12-,19?,20?,22?;;;;;;/m1.0....../s1/i;;;;;;3*1+2
• InChIKey: TXAQXFZQUVZYPF-XQUJQEDCSA-N
• XLogP: 12.20
• TPSA: 561.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 25
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2106.51
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride?

The IUPAC name of 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride (CID 172917296) is 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride.

What is the SMILES notation for 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride?

The canonical SMILES for 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride is C#CCON.C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(/C(C)=N/OC)c(=O)oc3c2C)OC2(CCCC2)[C@@H]1OC.CO/N=C(\C)c1c(O)c2ccc(OC3OC4(CCCC4)C(OC)C(O)C3OP)c(C)c2oc1=O.COC1C(O)C(OP)C(Oc2ccc3c(O)c(C(C)=O)c(=O)oc3c2C)OC12CCCC2.COC1[C@@H](C)C(OP)C(Oc2ccc3c(O)c(C(C)=O)c(=O)oc3c2C)OC12CCCC2.Cl.[H][3H].[H][3H].[H][3H].

What is the InChIKey of 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride?

The InChIKey is TXAQXFZQUVZYPF-XQUJQEDCSA-N. The full InChI is InChI=1S/C27H32N2O11.C23H30NO9P.C23H29O8P.C22H27O9P.C3H5NO.ClH.3H2/c1-6-13-36-29-26(33)39-22-20(31)25(40-27(23(22)34-4)11-7-8-12-27)37-17-10-9-16-19(30)18(15(3)28-35-5)24(32)38-21(16)14(17)2;1-11-14(8-7-13-16(25)15(12(2)24-29-4)21(27)31-18(11)13)30-22-19(33-34)17(26)20(28-3)23(32-22)9-5-6-10-23;1-11-15(8-7-14-17(25)16(13(3)24)21(26)29-18(11)14)28-22-19(31-32)12(2)20(27-4)23(30-22)9-5-6-10-23;1-10-13(7-6-12-15(24)14(11(2)23)20(26)29-17(10)12)28-21-18(31-32)16(25)19(27-3)22(30-21)8-4-5-9-22;1-2-3-5-4;;;;/h1,9-10,20,22-23,25,30-31H,7-8,11-13H2,2-5H3,(H,29,33);7-8,17,19-20,22,25-26H,5-6,9-10,34H2,1-4H3;7-8,12,19-20,22,25H,5-6,9-10,32H2,1-4H3;6-7,16,18-19,21,24-25H,4-5,8-9,32H2,1-3H3;1H,3-4H2;4*1H/b28-15+;24-12+;;;;;;;/t20-,22+,23-,25-;;12-,19?,20?,22?;;;;;;/m1.0....../s1/i;;;;;;3*1+2.

What are the key properties of 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride?

3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride has a molecular weight of 2106.51 g/mol, XLogP of 12.20, 25 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride is sourced from PubChem (CID 172917296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).