(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

C32H50O4 — CID 6479439

IUPAC(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC=C2[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)C1(C)C
InChIInChI=1S/C32H50O4/c1-20(10-9-11-21(2)28(34)35)23-14-18-31(7)24(23)12-13-26-30(6)17-16-27(36-22(3)33)29(4,5)25(30)15-19-32(26,31)8/h11-12,20,23,25-27H,9-10,13-19H2,1-8H3,(H,34,35)/b21-11+/t20-,23-,25+,26+,27+,30+,31+,32+/m1/s1
InChIKeyYZQCQHGVDKAQIE-FXCZGFCUSA-N
MW498.75 g/mol
LogP7.97
Rot. Bonds6

About (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

(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 (PubChem CID 6479439) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6479439
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC=C2[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)C1(C)C
InChIInChI=1S/C32H50O4/c1-20(10-9-11-21(2)28(34)35)23-14-18-31(7)24(23)12-13-26-30(6)17-16-27(36-22(3)33)29(4,5)25(30)15-19-32(26,31)8/h11-12,20,23,25-27H,9-10,13-19H2,1-8H3,(H,34,35)/b21-11+/t20-,23-,25+,26+,27+,30+,31+,32+/m1/s1
InChIKeyYZQCQHGVDKAQIE-FXCZGFCUSA-N
XLogP7.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.97
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-[(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 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,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
(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-[(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-[(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
(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
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 13019941
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC=C2[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)C1(C)C.
What is the InChIKey of (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?
The InChIKey is YZQCQHGVDKAQIE-FXCZGFCUSA-N. The full InChI is InChI=1S/C32H50O4/c1-20(10-9-11-21(2)28(34)35)23-14-18-31(7)24(23)12-13-26-30(6)17-16-27(36-22(3)33)29(4,5)25(30)15-19-32(26,31)8/h11-12,20,23,25-27H,9-10,13-19H2,1-8H3,(H,34,35)/b21-11+/t20-,23-,25+,26+,27+,30+,31+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.75 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6479439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).