(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C44H60N2O10 — CID 162867229

About (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162867229) has the molecular formula C44H60N2O10 and a molecular weight of 776.97 g/mol. Its IUPAC name is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• PubChem CID: 162867229
• Molecular Formula: C44H60N2O10
• Molecular Weight: 776.97 g/mol
• Exact Mass: 776.42
• IUPAC Name: (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• SMILES: CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@@H]3C[C@@H]4C[C@H]([C@@H]5CNCN5)CC[C@@H]4C[C@@H]3O)OC(=O)[C@H]3O[C@@]312
• InChI: InChI=1S/C44H60N2O10/c1-39(2)32-31(48)33(49)41(4)30(43(32)20-53-38(51)42(37(43)56-39)11-5-6-12-42)9-13-40(3)34(54-36(50)35-44(40,41)55-35)26-10-14-52-29(26)18-25-16-24-15-23(27-19-45-21-46-27)8-7-22(24)17-28(25)47/h10,14,22-25,27-28,30,32-35,37,45-47,49H,5-9,11-13,15-21H2,1-4H3/t22-,23-,24+,25+,27+,28+,30+,32-,33-,34+,35-,37+,40+,41+,43-,44-/m1/s1
• InChIKey: WNFSYWQYIYRZSM-FCUFLGRXSA-N
• XLogP: 4.14
• TPSA: 169.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.97
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The IUPAC name of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 162867229) is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

What is the SMILES notation for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The canonical SMILES for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@@H]3C[C@@H]4C[C@H]([C@@H]5CNCN5)CC[C@@H]4C[C@@H]3O)OC(=O)[C@H]3O[C@@]312.

What is the InChIKey of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The InChIKey is WNFSYWQYIYRZSM-FCUFLGRXSA-N. The full InChI is InChI=1S/C44H60N2O10/c1-39(2)32-31(48)33(49)41(4)30(43(32)20-53-38(51)42(37(43)56-39)11-5-6-12-42)9-13-40(3)34(54-36(50)35-44(40,41)55-35)26-10-14-52-29(26)18-25-16-24-15-23(27-19-45-21-46-27)8-7-22(24)17-28(25)47/h10,14,22-25,27-28,30,32-35,37,45-47,49H,5-9,11-13,15-21H2,1-4H3/t22-,23-,24+,25+,27+,28+,30+,32-,33-,34+,35-,37+,40+,41+,43-,44-/m1/s1.

What are the key properties of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 776.97 g/mol, XLogP of 4.14, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[[(2S,3S,4aR,7R,8aS)-3-hydroxy-7-[(4R)-imidazolidin-4-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]furan-3-yl]-12-hydroxy-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162867229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).