methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate

C30H44O5 — CID 73295110

IUPACmethyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
SMILESC=C(CC[C@@H](C)C1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3O)[C@H](C)C(=O)OC
InChIInChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22,24,32H,1,8-15H2,2-7H3/t17-,18+,19+,20?,21+,22+,24?,29+,30-/m1/s1
InChIKeyKREJDSDDOCJSGN-CFKBYTCISA-N
MW484.68 g/mol
LogP5.46
Rot. Bonds6

About methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate

methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate (PubChem CID 73295110) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate.

Molecular Properties

Compound Namemethyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
PubChem CID73295110
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Namemethyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
SMILESC=C(CC[C@@H](C)C1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3O)[C@H](C)C(=O)OC
InChIInChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22,24,32H,1,8-15H2,2-7H3/t17-,18+,19+,20?,21+,22+,24?,29+,30-/m1/s1
InChIKeyKREJDSDDOCJSGN-CFKBYTCISA-N
XLogP5.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate with MolForge

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Related Compounds

(4S,7S,10S,13R)-7-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-7-oxooctan-2-yl]-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 58521545
6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 174933121
ethyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate
CID 163074500
(6R)-2-methyl-3-methylidene-6-[(4S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 10600386
2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
CID 85089267
(6R)-2-methyl-3-methylidene-6-[(4S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 53324438
methyl (6R)-6-[(3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
CID 50900757
(4S,5S,10S,13R,14S,17R)-17-[(2R)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 139585014
methyl (2S,6R)-6-[(3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
CID 163014877
(6R)-2-methyl-3-methylidene-6-[(10S,13R,14R,17R)-4,10,13-trimethyl-7-methylidene-3,11-dioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 22210251
(4S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 67007920
(2R,6R)-6-[(4R,5S,7S,10S,13R,14S,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 162864801

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate?
The IUPAC name of methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate (CID 73295110) is methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate.
What is the SMILES notation for methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate?
The canonical SMILES for methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate is C=C(CC[C@@H](C)C1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3O)[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate?
The InChIKey is KREJDSDDOCJSGN-CFKBYTCISA-N. The full InChI is InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22,24,32H,1,8-15H2,2-7H3/t17-,18+,19+,20?,21+,22+,24?,29+,30-/m1/s1.
What are the key properties of methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate?
methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate has a molecular weight of 484.68 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-6-[(4S,5S,10S,13R,14R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate is sourced from PubChem (CID 73295110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).