(E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

C32H48O4 — CID 102332090

IUPAC(E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC=C1C[C@H]2C(=CC[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@H]12
InChIInChI=1S/C32H48O4/c1-19(10-9-11-20(2)29(34)35)23-14-16-32(8)24-12-13-26-30(5,6)27(36-22(4)33)15-17-31(26,7)25(24)18-21(3)28(23)32/h11-12,19,23,25-28H,3,9-10,13-18H2,1-2,4-8H3,(H,34,35)/b20-11+/t19-,23-,25+,26+,27-,28-,31-,32+/m1/s1
InChIKeyBBMSARKIPIKXRC-NGWIQAJASA-N
MW496.73 g/mol
LogP7.75
Rot. Bonds6

About (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

(E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (PubChem CID 102332090) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID102332090
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name(E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC=C1C[C@H]2C(=CC[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@H]12
InChIInChI=1S/C32H48O4/c1-19(10-9-11-20(2)29(34)35)23-14-16-32(8)24-12-13-26-30(5,6)27(36-22(4)33)15-17-31(26,7)25(24)18-21(3)28(23)32/h11-12,19,23,25-28H,3,9-10,13-18H2,1-2,4-8H3,(H,34,35)/b20-11+/t19-,23-,25+,26+,27-,28-,31-,32+/m1/s1
InChIKeyBBMSARKIPIKXRC-NGWIQAJASA-N
XLogP7.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.75
H-Bond Donors ≤ 51
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,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid with MolForge

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Related Compounds

(Z,6R)-6-[(1S,5R,7R,10S,11S,13S)-7-acetyloxy-13-hydroxy-1,6,6,10-tetramethyl-14-methylidene-18-oxatetracyclo[11.4.1.02,11.05,10]octadec-2-en-15-yl]-2-methylhept-2-enoic acid
CID 122210681
(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,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
(E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132606946
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 171319279
6-(3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 162816152
(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
(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
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
(E,6R)-6-[(3S,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 14137629
(E,6R)-6-[(3S,5R,7R,10S,13R,14R,15S,17R)-3-acetyloxy-7,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 139589712
[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22212554

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (CID 102332090) is (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is C=C1C[C@H]2C(=CC[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@H]12.
What is the InChIKey of (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The InChIKey is BBMSARKIPIKXRC-NGWIQAJASA-N. The full InChI is InChI=1S/C32H48O4/c1-19(10-9-11-20(2)29(34)35)23-14-16-32(8)24-12-13-26-30(5,6)27(36-22(4)33)15-17-31(26,7)25(24)18-21(3)28(23)32/h11-12,19,23,25-28H,3,9-10,13-18H2,1-2,4-8H3,(H,34,35)/b20-11+/t19-,23-,25+,26+,27-,28-,31-,32+/m1/s1.
What are the key properties of (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
(E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid has a molecular weight of 496.73 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(3R,5R,9R,10R,13S,14R,17R)-3-acetyloxy-4,4,10,14-tetramethyl-12-methylidene-2,3,5,6,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 102332090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).