(E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

C32H48O6 — CID 162986998

IUPAC(E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESCC(=O)OC1CC([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CCC3=C([C@H](O)CC4C(C)(C)C(=O)CC[C@]34C)[C@]12C
InChIInChI=1S/C32H48O6/c1-18(10-9-11-19(2)28(36)37)22-16-26(38-20(3)33)32(8)27-21(12-15-31(22,32)7)30(6)14-13-25(35)29(4,5)24(30)17-23(27)34/h11,18,22-24,26,34H,9-10,12-17H2,1-8H3,(H,36,37)/b19-11+/t18-,22?,23-,24?,26?,30-,31-,32+/m1/s1
InChIKeyKUXMNDKEYFTKBS-PZXKVKRFSA-N
MW528.73 g/mol
LogP6.26
Rot. Bonds6

About (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

(E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (PubChem CID 162986998) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID162986998
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESCC(=O)OC1CC([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CCC3=C([C@H](O)CC4C(C)(C)C(=O)CC[C@]34C)[C@]12C
InChIInChI=1S/C32H48O6/c1-18(10-9-11-19(2)28(36)37)22-16-26(38-20(3)33)32(8)27-21(12-15-31(22,32)7)30(6)14-13-25(35)29(4,5)24(30)17-23(27)34/h11,18,22-24,26,34H,9-10,12-17H2,1-8H3,(H,36,37)/b19-11+/t18-,22?,23-,24?,26?,30-,31-,32+/m1/s1
InChIKeyKUXMNDKEYFTKBS-PZXKVKRFSA-N
XLogP6.26
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid with MolForge

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Related Compounds

5-acetyloxy-6-(15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 78117429
(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
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)-6-[(5R,10S,13R,14R,15S,17R)-15-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 174851896
5-acetyloxy-6-(7-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 163017608
(E,6R)-6-[(3R,7R,10S,13R,14R,17R)-3,7-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 5317496
(E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 170910367
(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 11294322
(6S)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162935468
(Z,6R)-6-[(4aS,6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 163015673
(Z,6R)-6-[(6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 172883435
(Z)-6-[(10S,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 5320096

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (CID 162986998) is (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is CC(=O)OC1CC([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CCC3=C([C@H](O)CC4C(C)(C)C(=O)CC[C@]34C)[C@]12C.
What is the InChIKey of (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The InChIKey is KUXMNDKEYFTKBS-PZXKVKRFSA-N. The full InChI is InChI=1S/C32H48O6/c1-18(10-9-11-19(2)28(36)37)22-16-26(38-20(3)33)32(8)27-21(12-15-31(22,32)7)30(6)14-13-25(35)29(4,5)24(30)17-23(27)34/h11,18,22-24,26,34H,9-10,12-17H2,1-8H3,(H,36,37)/b19-11+/t18-,22?,23-,24?,26?,30-,31-,32+/m1/s1.
What are the key properties of (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
(E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid has a molecular weight of 528.73 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 162986998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).