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

C34H46O5 — CID 118722461

IUPAC(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)O)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIInChI=1S/C34H46O5/c1-31(2)27-13-12-26-25(32(27,3)18-17-28(31)35)16-20-33(4)24(15-19-34(26,33)5)23(11-14-29(36)37)30(38)39-21-22-9-7-6-8-10-22/h6-10,23-24,27H,11-21H2,1-5H3,(H,36,37)/t23-,24-,27-,32+,33-,34+/m0/s1
InChIKeyVHAMUAPHHPFYFH-XDPXTERHSA-N
MW534.74 g/mol
LogP7.53
Rot. Bonds7

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

(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid (PubChem CID 118722461) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid
PubChem CID118722461
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)O)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIInChI=1S/C34H46O5/c1-31(2)27-13-12-26-25(32(27,3)18-17-28(31)35)16-20-33(4)24(15-19-34(26,33)5)23(11-14-29(36)37)30(38)39-21-22-9-7-6-8-10-22/h6-10,23-24,27H,11-21H2,1-5H3,(H,36,37)/t23-,24-,27-,32+,33-,34+/m0/s1
InChIKeyVHAMUAPHHPFYFH-XDPXTERHSA-N
XLogP7.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid?
The IUPAC name of (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid (CID 118722461) is (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid?
The canonical SMILES for (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid is CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)O)C(=O)OCc2ccccc2)[C@]1(C)CC3.
What is the InChIKey of (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid?
The InChIKey is VHAMUAPHHPFYFH-XDPXTERHSA-N. The full InChI is InChI=1S/C34H46O5/c1-31(2)27-13-12-26-25(32(27,3)18-17-28(31)35)16-20-33(4)24(15-19-34(26,33)5)23(11-14-29(36)37)30(38)39-21-22-9-7-6-8-10-22/h6-10,23-24,27H,11-21H2,1-5H3,(H,36,37)/t23-,24-,27-,32+,33-,34+/m0/s1.
What are the key properties of (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid?
(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid has a molecular weight of 534.74 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 118722461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).