[(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

C29H44O6 — CID 57090582

IUPAC[(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
SMILESCOC(=O)OC1CC2=CC=C3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O)C1
InChIInChI=1S/C29H44O6/c1-17(25-33-15-27(2,3)16-34-25)21-9-10-22-20-8-7-18-13-19(35-26(31)32-6)14-24(30)29(18,5)23(20)11-12-28(21,22)4/h7-8,17,19,21-25,30H,9-16H2,1-6H3/t17?,19?,21-,22+,23+,24?,28-,29+/m1/s1
InChIKeyUVCOSZRWIBJFSK-GECDGLECSA-N
MW488.67 g/mol
LogP5.64
Rot. Bonds3

About [(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

[(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 (PubChem CID 57090582) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57090582
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(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
SMILESCOC(=O)OC1CC2=CC=C3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O)C1
InChIInChI=1S/C29H44O6/c1-17(25-33-15-27(2,3)16-34-25)21-9-10-22-20-8-7-18-13-19(35-26(31)32-6)14-24(30)29(18,5)23(20)11-12-28(21,22)4/h7-8,17,19,21-25,30H,9-16H2,1-6H3/t17?,19?,21-,22+,23+,24?,28-,29+/m1/s1
InChIKeyUVCOSZRWIBJFSK-GECDGLECSA-N
XLogP5.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(9S,10R,13R,14R,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-10,13-dimethyl-1-(phenylcarbamoyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 57053226
[(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,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
[(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
[(1S,3R,9S,10R,13S,14R,17S)-17-acetyl-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 139715128
[(1S,3R,9S,10R,13S,14R,17S)-1-acetyloxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10319744
[(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,17R)-1-acetyloxy-17-(1-bromopropan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67788349
[(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
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)OC1CC2=CC=C3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O)C1.
What is the InChIKey of [(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?
The InChIKey is UVCOSZRWIBJFSK-GECDGLECSA-N. The full InChI is InChI=1S/C29H44O6/c1-17(25-33-15-27(2,3)16-34-25)21-9-10-22-20-8-7-18-13-19(35-26(31)32-6)14-24(30)29(18,5)23(20)11-12-28(21,22)4/h7-8,17,19,21-25,30H,9-16H2,1-6H3/t17?,19?,21-,22+,23+,24?,28-,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 488.67 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57090582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).