methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate

C30H50O3 — CID 144848827

IUPACmethyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate
SMILESCOC(=O)OC1CC[C@]2(C)C(C=C[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@]32C)C1
InChIInChI=1S/C30H50O3/c1-20(2)9-8-10-21(3)24-14-17-30(6)26-12-11-22-19-23(33-27(31)32-7)13-16-28(22,4)25(26)15-18-29(24,30)5/h11-12,20-26H,8-10,13-19H2,1-7H3/t21-,22?,23?,24-,25+,26-,28+,29-,30+/m0/s1
InChIKeyIDEIJSVKBCDZDK-RYQQDYDZSA-N
MW458.73 g/mol
LogP8.43
Rot. Bonds6

About methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate

methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate (PubChem CID 144848827) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate
PubChem CID144848827
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Namemethyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate
SMILESCOC(=O)OC1CC[C@]2(C)C(C=C[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@]32C)C1
InChIInChI=1S/C30H50O3/c1-20(2)9-8-10-21(3)24-14-17-30(6)26-12-11-22-19-23(33-27(31)32-7)13-16-28(22,4)25(26)15-18-29(24,30)5/h11-12,20-26H,8-10,13-19H2,1-7H3/t21-,22?,23?,24-,25+,26-,28+,29-,30+/m0/s1
InChIKeyIDEIJSVKBCDZDK-RYQQDYDZSA-N
XLogP8.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate with MolForge

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Related Compounds

[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 58789992
[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (1-methylpiperidin-4-yl) carbonate
CID 129066023
3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate
CID 102295030
[4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
CID 59678025
[(1S,9S,13S,14R,17S)-1,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 118912467
(3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine
CID 159177811
[(3R,5R,6R,8R,9S,10R,13S,14S,17R)-5-hydroxy-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030949
[(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 99574170
[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 2754264
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566

Frequently Asked Questions

What is the IUPAC name of methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate?
The IUPAC name of methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate (CID 144848827) is methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate.
What is the SMILES notation for methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate?
The canonical SMILES for methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate is COC(=O)OC1CC[C@]2(C)C(C=C[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@]32C)C1.
What is the InChIKey of methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate?
The InChIKey is IDEIJSVKBCDZDK-RYQQDYDZSA-N. The full InChI is InChI=1S/C30H50O3/c1-20(2)9-8-10-21(3)24-14-17-30(6)26-12-11-22-19-23(33-27(31)32-7)13-16-28(22,4)25(26)15-18-29(24,30)5/h11-12,20-26H,8-10,13-19H2,1-7H3/t21-,22?,23?,24-,25+,26-,28+,29-,30+/m0/s1.
What are the key properties of methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate?
methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate has a molecular weight of 458.73 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate is sourced from PubChem (CID 144848827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).