(Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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

C32H48O5 — CID 11179809

IUPAC(Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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
SMILESCC(=O)O[C@@H]1C=C2C(=CCC3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)O)[C@@]12C
InChIInChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)22-14-17-31(7)23-12-13-25-29(4,5)26(34)15-16-30(25,6)24(23)18-27(32(22,31)8)37-21(3)33/h11-12,18-19,22,25-27,34H,9-10,13-17H2,1-8H3,(H,35,36)/b20-11-/t19-,22-,25?,26+,27-,30-,31+,32+/m1/s1
InChIKeyLMRPISCHWOHHOB-WDEXKOQGSA-N
MW512.73 g/mol
LogP6.86
Rot. Bonds6

About (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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

(Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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 (PubChem CID 11179809) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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.

Molecular Properties

Compound Name(Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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
PubChem CID11179809
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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
SMILESCC(=O)O[C@@H]1C=C2C(=CCC3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)O)[C@@]12C
InChIInChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)22-14-17-31(7)23-12-13-25-29(4,5)26(34)15-16-30(25,6)24(23)18-27(32(22,31)8)37-21(3)33/h11-12,18-19,22,25-27,34H,9-10,13-17H2,1-8H3,(H,35,36)/b20-11-/t19-,22-,25?,26+,27-,30-,31+,32+/m1/s1
InChIKeyLMRPISCHWOHHOB-WDEXKOQGSA-N
XLogP6.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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?
The IUPAC name of (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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 11179809) is (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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.
What is the SMILES notation for (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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?
The canonical SMILES for (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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 is CC(=O)O[C@@H]1C=C2C(=CCC3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)O)[C@@]12C.
What is the InChIKey of (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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?
The InChIKey is LMRPISCHWOHHOB-WDEXKOQGSA-N. The full InChI is InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)22-14-17-31(7)23-12-13-25-29(4,5)26(34)15-16-30(25,6)24(23)18-27(32(22,31)8)37-21(3)33/h11-12,18-19,22,25-27,34H,9-10,13-17H2,1-8H3,(H,35,36)/b20-11-/t19-,22-,25?,26+,27-,30-,31+,32+/m1/s1.
What are the key properties of (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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?
(Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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 has a molecular weight of 512.73 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-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 is sourced from PubChem (CID 11179809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).