[(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium

C34H49N2O10P2S+ — CID 160858562

IUPAC[(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium
SMILESCC(=O)OC1C(OC/C2=C/[C@@H]3[C@@H](C(C)C)CC=C(C)[C@@H]3C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]2(O)O3)OCC(O)C1O.[3H][P+](P)=S
InChIInChI=1S/C34H46N2O10.H2P2S/c1-19(2)24-9-7-20(3)25-14-28(45-29(39)10-8-23-15-36(6)18-35-23)33(5)11-12-34(41,46-33)22(13-26(24)25)16-42-32-31(44-21(4)37)30(40)27(38)17-43-32;1-2-3/h7-8,10-13,15,18-19,24-28,30-32,38,40-41H,9,14,16-17H2,1-6H3;1H2/p+1/b10-8+,22-13-;/t24-,25+,26-,27?,28+,30?,31?,32?,33+,34-;/m1./s1/i/hT
InChIKeyNTBNDTNIXOGGTH-YGVBANHASA-O
MW741.79 g/mol
LogP3.51
Rot. Bonds8

About [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium

[(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium (PubChem CID 160858562) has the molecular formula C34H49N2O10P2S+ and a molecular weight of 741.79 g/mol. Its IUPAC name is [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium.

Molecular Properties

Compound Name[(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium
PubChem CID160858562
Molecular FormulaC34H49N2O10P2S+
Molecular Weight741.79 g/mol
Exact Mass741.27
IUPAC Name[(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium
SMILESCC(=O)OC1C(OC/C2=C/[C@@H]3[C@@H](C(C)C)CC=C(C)[C@@H]3C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]2(O)O3)OCC(O)C1O.[3H][P+](P)=S
InChIInChI=1S/C34H46N2O10.H2P2S/c1-19(2)24-9-7-20(3)25-14-28(45-29(39)10-8-23-15-36(6)18-35-23)33(5)11-12-34(41,46-33)22(13-26(24)25)16-42-32-31(44-21(4)37)30(40)27(38)17-43-32;1-2-3/h7-8,10-13,15,18-19,24-28,30-32,38,40-41H,9,14,16-17H2,1-6H3;1H2/p+1/b10-8+,22-13-;/t24-,25+,26-,27?,28+,30?,31?,32?,33+,34-;/m1./s1/i/hT
InChIKeyNTBNDTNIXOGGTH-YGVBANHASA-O
XLogP3.51
TPSA158.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.79
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium with MolForge

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Related Compounds

[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 10996042
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 6918335
[(2S,4R,8R,9R)-11-[[(2R,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 163190704
[(1S,2S,4R,8R,9S,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10-dien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 173498954
[(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 163193446
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 11028871
[12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
CID 85260679
methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
CID 637254
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (Z)-3-(3-methyl-1,2-dihydroimidazol-5-yl)prop-2-enoate
CID 11802469
[(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 59987689
methyl (1S,2E,4R,5S,6R,9S,11R,12R)-6-acetyloxy-1-hydroxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
CID 163193372
4-phenylbutyl (1R,2E,4S,5R,9R,11S,12S)-1-methoxy-8,12-dimethyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
CID 10532032

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium?
The IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium (CID 160858562) is [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium.
What is the SMILES notation for [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium?
The canonical SMILES for [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium is CC(=O)OC1C(OC/C2=C/[C@@H]3[C@@H](C(C)C)CC=C(C)[C@@H]3C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]2(O)O3)OCC(O)C1O.[3H][P+](P)=S.
What is the InChIKey of [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium?
The InChIKey is NTBNDTNIXOGGTH-YGVBANHASA-O. The full InChI is InChI=1S/C34H46N2O10.H2P2S/c1-19(2)24-9-7-20(3)25-14-28(45-29(39)10-8-23-15-36(6)18-35-23)33(5)11-12-34(41,46-33)22(13-26(24)25)16-42-32-31(44-21(4)37)30(40)27(38)17-43-32;1-2-3/h7-8,10-13,15,18-19,24-28,30-32,38,40-41H,9,14,16-17H2,1-6H3;1H2/p+1/b10-8+,22-13-;/t24-,25+,26-,27?,28+,30?,31?,32?,33+,34-;/m1./s1/i/hT.
What are the key properties of [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium?
[(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium has a molecular weight of 741.79 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8R,9S,10Z,12R)-11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;phosphanyl-sulfanylidene-tritiophosphanium is sourced from PubChem (CID 160858562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).