(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

C29H44O3 — CID 139585014

IUPAC(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
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)OC
InChIInChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19+,20?,22-,23+,24-,28+,29-/m1/s1
InChIKeyJXSXNLFBDRMAEX-UKHACHFISA-N
MW440.67 g/mol
LogP6.71
Rot. Bonds6

About (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

(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 (PubChem CID 139585014) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139585014
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(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
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)OC
InChIInChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19+,20?,22-,23+,24-,28+,29-/m1/s1
InChIKeyJXSXNLFBDRMAEX-UKHACHFISA-N
XLogP6.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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 (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
(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
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-[(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,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
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
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)-6-[(4S,5S,7S,10S,13R,14S,17R)-7,14-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,4,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 50900756

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)OC.
What is the InChIKey of (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?
The InChIKey is JXSXNLFBDRMAEX-UKHACHFISA-N. The full InChI is InChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19+,20?,22-,23+,24-,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.67 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139585014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).