[(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

C29H48O3 — CID 118912467

IUPAC[(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
SMILESCOC(=O)OC1CC(C)C2C(C=CC3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2C(C)CCCC(C)C)C1
InChIInChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)25-12-13-26-23-11-10-21-17-22(32-28(30)31-6)16-20(4)27(21)24(23)14-15-29(25,26)5/h10-11,18-27H,7-9,12-17H2,1-6H3/t19?,20?,21?,22?,23?,24-,25+,26-,27?,29+/m1/s1
InChIKeyRAOOMUWODNNIHD-NDGJWZLESA-N
MW444.70 g/mol
LogP7.89
Rot. Bonds6

About [(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

[(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 (PubChem CID 118912467) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118912467
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name[(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
SMILESCOC(=O)OC1CC(C)C2C(C=CC3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2C(C)CCCC(C)C)C1
InChIInChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)25-12-13-26-23-11-10-21-17-22(32-28(30)31-6)16-20(4)27(21)24(23)14-15-29(25,26)5/h10-11,18-27H,7-9,12-17H2,1-6H3/t19?,20?,21?,22?,23?,24-,25+,26-,27?,29+/m1/s1
InChIKeyRAOOMUWODNNIHD-NDGJWZLESA-N
XLogP7.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 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
[(3R,5S,7S,8R,9R,10S,13S,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034558
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
[(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 174031130
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 77498179
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
(1R,5S,11E,13R,14S,17R,18R)-5-methoxy-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxatricyclo[11.7.0.014,18]icos-11-en-7-one
CID 10939487
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
[(3S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 124917309
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 99573263

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)OC1CC(C)C2C(C=CC3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2C(C)CCCC(C)C)C1.
What is the InChIKey of [(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?
The InChIKey is RAOOMUWODNNIHD-NDGJWZLESA-N. The full InChI is InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)25-12-13-26-23-11-10-21-17-22(32-28(30)31-6)16-20(4)27(21)24(23)14-15-29(25,26)5/h10-11,18-27H,7-9,12-17H2,1-6H3/t19?,20?,21?,22?,23?,24-,25+,26-,27?,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 444.70 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118912467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).