[(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

C25H34O7 — CID 139715128

IUPAC[(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
SMILESCOC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1
InChIInChI=1S/C25H34O7/c1-14(26)18-8-9-19-17-7-6-15-12-16(31-22(27)29-4)13-21(32-23(28)30-5)25(15,3)20(17)10-11-24(18,19)2/h6-7,16,18-21H,8-13H2,1-5H3/t16-,18-,19+,20+,21+,24-,25+/m1/s1
InChIKeyNHYSJVADWZWNTH-KEALASOESA-N
MW446.54 g/mol
LogP4.99
Rot. Bonds3

About [(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

[(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 (PubChem CID 139715128) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139715128
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(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
SMILESCOC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1
InChIInChI=1S/C25H34O7/c1-14(26)18-8-9-19-17-7-6-15-12-16(31-22(27)29-4)13-21(32-23(28)30-5)25(15,3)20(17)10-11-24(18,19)2/h6-7,16,18-21H,8-13H2,1-5H3/t16-,18-,19+,20+,21+,24-,25+/m1/s1
InChIKeyNHYSJVADWZWNTH-KEALASOESA-N
XLogP4.99
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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,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
[(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,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,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
[(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
[(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
[(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
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14031181
[(9S,10R,13S,14R,17S)-1-acetyloxy-17-[1-(6-hydroxy-6-methylheptyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70300198

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1.
What is the InChIKey of [(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?
The InChIKey is NHYSJVADWZWNTH-KEALASOESA-N. The full InChI is InChI=1S/C25H34O7/c1-14(26)18-8-9-19-17-7-6-15-12-16(31-22(27)29-4)13-21(32-23(28)30-5)25(15,3)20(17)10-11-24(18,19)2/h6-7,16,18-21H,8-13H2,1-5H3/t16-,18-,19+,20+,21+,24-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 446.54 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139715128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).