(E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

C30H48O4 — CID 125416593

IUPAC(E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)O
InChIInChI=1S/C30H48O4/c1-18(9-8-10-19(2)26(33)34)20-13-15-28(5)21(20)11-12-23-29(28,6)16-14-22-27(3,4)24(31)17-25(32)30(22,23)7/h10-11,18,20,22-25,31-32H,8-9,12-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,22+,23-,24-,25+,28+,29-,30+/m0/s1
InChIKeyYQXLCRFLNIXKQV-QJRFNWPSSA-N
MW472.71 g/mol
LogP6.37
Rot. Bonds5

About (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

(E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (PubChem CID 125416593) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID125416593
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)O
InChIInChI=1S/C30H48O4/c1-18(9-8-10-19(2)26(33)34)20-13-15-28(5)21(20)11-12-23-29(28,6)16-14-22-27(3,4)24(31)17-25(32)30(22,23)7/h10-11,18,20,22-25,31-32H,8-9,12-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,22+,23-,24-,25+,28+,29-,30+/m0/s1
InChIKeyYQXLCRFLNIXKQV-QJRFNWPSSA-N
XLogP6.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid with MolForge

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Related Compounds

6-(1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 156602927
(E,6R)-6-[(3S,5R,8S,9S,10R,14R,17R)-3-acetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 6479439
(E,6S)-2-methyl-6-[(5S,8S,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 125416455
(Z,6R)-6-[(3R,10R,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 138625361
(E,6S)-6-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162964136
6-[(5S,9S,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 129316910
1,10,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162899157
(E,6R)-6-[(3R,5R,9R,10R,12R,13R,14S,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132509781
2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
CID 175121078
(E,6S)-6-[(8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5316176
(1S,2R,4aS,6aS,6aS,6bR,8aS,10R,12aR,14bS)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 175173838
methyl (Z,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
CID 163061130

Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (CID 125416593) is (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)O.
What is the InChIKey of (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The InChIKey is YQXLCRFLNIXKQV-QJRFNWPSSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(9-8-10-19(2)26(33)34)20-13-15-28(5)21(20)11-12-23-29(28,6)16-14-22-27(3,4)24(31)17-25(32)30(22,23)7/h10-11,18,20,22-25,31-32H,8-9,12-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,22+,23-,24-,25+,28+,29-,30+/m0/s1.
What are the key properties of (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
(E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid has a molecular weight of 472.71 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 125416593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).