(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

C30H48O4 — CID 5320995

IUPAC(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC/C(=C\CCC(C)[C@H]1CCC2(C)[C@@H]3CC=C4C(CCC(O)[C@]4(C)CO)[C@]3(C)CC[C@]12C)C(=O)O
InChIInChI=1S/C30H48O4/c1-19(8-7-9-20(2)26(33)34)21-14-15-30(6)24-12-10-23-22(11-13-25(32)28(23,4)18-31)27(24,3)16-17-29(21,30)5/h9-10,19,21-22,24-25,31-32H,7-8,11-18H2,1-6H3,(H,33,34)/b20-9+/t19?,21-,22?,24-,25?,27+,28-,29-,30?/m1/s1
InChIKeyOHHLXXAZACOCTQ-ANOGYFOWSA-N
MW472.71 g/mol
LogP6.37
Rot. Bonds6

About (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (PubChem CID 5320995) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID5320995
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC/C(=C\CCC(C)[C@H]1CCC2(C)[C@@H]3CC=C4C(CCC(O)[C@]4(C)CO)[C@]3(C)CC[C@]12C)C(=O)O
InChIInChI=1S/C30H48O4/c1-19(8-7-9-20(2)26(33)34)21-14-15-30(6)24-12-10-23-22(11-13-25(32)28(23,4)18-31)27(24,3)16-17-29(21,30)5/h9-10,19,21-22,24-25,31-32H,7-8,11-18H2,1-6H3,(H,33,34)/b20-9+/t19?,21-,22?,24-,25?,27+,28-,29-,30?/m1/s1
InChIKeyOHHLXXAZACOCTQ-ANOGYFOWSA-N
XLogP6.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid with MolForge

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Related Compounds

(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
(3S,4R,8R,9R,10S,13R,14S,17R)-17-[(E)-6-carboxyhept-5-en-2-yl]-3-hydroxy-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 146682687
(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
(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
[(3S,8S,9R,10S,13S,14R,17S)-4,4,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14587398
(3S,8S,9R,10S,13S,14R,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162988609
(E)-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enoic acid
CID 14034465
(E)-6-[(1S,3R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 154790534
(Z,6R)-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 162956742
(6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 162956741
(E,6R)-6-[(3S,5S,8S,9R,10S,13R,14S,17R)-3,9-dihydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132538117

Frequently Asked Questions

What is the IUPAC name of (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (CID 5320995) is (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is C/C(=C\CCC(C)[C@H]1CCC2(C)[C@@H]3CC=C4C(CCC(O)[C@]4(C)CO)[C@]3(C)CC[C@]12C)C(=O)O.
What is the InChIKey of (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The InChIKey is OHHLXXAZACOCTQ-ANOGYFOWSA-N. The full InChI is InChI=1S/C30H48O4/c1-19(8-7-9-20(2)26(33)34)21-14-15-30(6)24-12-10-23-22(11-13-25(32)28(23,4)18-31)27(24,3)16-17-29(21,30)5/h9-10,19,21-22,24-25,31-32H,7-8,11-18H2,1-6H3,(H,33,34)/b20-9+/t19?,21-,22?,24-,25?,27+,28-,29-,30?/m1/s1.
What are the key properties of (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-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, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 5320995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).