[(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate

C34H52O6 — CID 139777363

IUPAC[(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C[C@H](O)CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)(C)OC5CCCO5)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C34H52O6/c1-21(10-11-22(2)32(3,4)40-30-9-8-18-38-30)26-14-15-27-25-13-12-23-19-24(35)20-29(39-31(36)37-7)34(23,6)28(25)16-17-33(26,27)5/h10-13,21-22,24,26-30,35H,8-9,14-20H2,1-7H3/b11-10+/t21-,22-,24-,26-,27+,28+,29+,30?,33-,34+/m1/s1
InChIKeyZIRVLNAIRTUZMU-KCFRHSLZSA-N
MW556.78 g/mol
LogP7.37
Rot. Bonds7

About [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate

[(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate (PubChem CID 139777363) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate.

Molecular Properties

Compound Name[(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate
PubChem CID139777363
Molecular FormulaC34H52O6
Molecular Weight556.78 g/mol
Exact Mass556.38
IUPAC Name[(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C[C@H](O)CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)(C)OC5CCCO5)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C34H52O6/c1-21(10-11-22(2)32(3,4)40-30-9-8-18-38-30)26-14-15-27-25-13-12-23-19-24(35)20-29(39-31(36)37-7)34(23,6)28(25)16-17-33(26,27)5/h10-13,21-22,24,26-30,35H,8-9,14-20H2,1-7H3/b11-10+/t21-,22-,24-,26-,27+,28+,29+,30?,33-,34+/m1/s1
InChIKeyZIRVLNAIRTUZMU-KCFRHSLZSA-N
XLogP7.37
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate with MolForge

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Related Compounds

[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(Z,2R)-6-methyl-6-(oxan-2-yloxy)-5-oxohept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 102122512
[(1S,3R,9S,10R,13R,14R,17S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate
CID 139686967
[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 67788472
(3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 69394535
(1S,3R,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-(oxan-2-yloxy)ethyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 10070536
[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-(3-oxobutan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 139699471
(1S,3R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 56993091
[(1S,3S,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 70495406
(1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol
CID 57225755
[(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxycarbonyloxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] methanesulfonate
CID 139755664
[(9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-(1-oxopropan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57151722
[(9S,10R,13R,14R,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 57090582

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate?
The IUPAC name of [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate (CID 139777363) is [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate.
What is the SMILES notation for [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate?
The canonical SMILES for [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate is COC(=O)O[C@H]1C[C@H](O)CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)(C)OC5CCCO5)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate?
The InChIKey is ZIRVLNAIRTUZMU-KCFRHSLZSA-N. The full InChI is InChI=1S/C34H52O6/c1-21(10-11-22(2)32(3,4)40-30-9-8-18-38-30)26-14-15-27-25-13-12-23-19-24(35)20-29(39-31(36)37-7)34(23,6)28(25)16-17-33(26,27)5/h10-13,21-22,24,26-30,35H,8-9,14-20H2,1-7H3/b11-10+/t21-,22-,24-,26-,27+,28+,29+,30?,33-,34+/m1/s1.
What are the key properties of [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate?
[(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate has a molecular weight of 556.78 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethyl-6-(oxolan-2-yloxy)hept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate is sourced from PubChem (CID 139777363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).