(2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid

C39H52O5 — CID 118722468

IUPAC(2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid
SMILESCC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)O)C(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C39H52O5/c1-25(2)12-11-15-28(35(43)44-24-26-13-9-8-10-14-26)29-18-20-39(7)31-16-17-32-36(3,4)34(42)27(22-33(40)41)23-37(32,5)30(31)19-21-38(29,39)6/h8-10,12-14,22,28-29,32H,11,15-21,23-24H2,1-7H3,(H,40,41)/b27-22+/t28-,29-,32-,37+,38-,39+/m0/s1
InChIKeyZDIDYUCZHCFVOB-VGUPQTSQSA-N
MW600.84 g/mol
LogP9.03
Rot. Bonds8

About (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid

(2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid (PubChem CID 118722468) has the molecular formula C39H52O5 and a molecular weight of 600.84 g/mol. Its IUPAC name is (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid
PubChem CID118722468
Molecular FormulaC39H52O5
Molecular Weight600.84 g/mol
Exact Mass600.38
IUPAC Name(2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid
SMILESCC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)O)C(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C39H52O5/c1-25(2)12-11-15-28(35(43)44-24-26-13-9-8-10-14-26)29-18-20-39(7)31-16-17-32-36(3,4)34(42)27(22-33(40)41)23-37(32,5)30(31)19-21-38(29,39)6/h8-10,12-14,22,28-29,32H,11,15-21,23-24H2,1-7H3,(H,40,41)/b27-22+/t28-,29-,32-,37+,38-,39+/m0/s1
InChIKeyZDIDYUCZHCFVOB-VGUPQTSQSA-N
XLogP9.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid?
The IUPAC name of (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid (CID 118722468) is (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid is CC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)O)C(=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid?
The InChIKey is ZDIDYUCZHCFVOB-VGUPQTSQSA-N. The full InChI is InChI=1S/C39H52O5/c1-25(2)12-11-15-28(35(43)44-24-26-13-9-8-10-14-26)29-18-20-39(7)31-16-17-32-36(3,4)34(42)27(22-33(40)41)23-37(32,5)30(31)19-21-38(29,39)6/h8-10,12-14,22,28-29,32H,11,15-21,23-24H2,1-7H3,(H,40,41)/b27-22+/t28-,29-,32-,37+,38-,39+/m0/s1.
What are the key properties of (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid?
(2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid has a molecular weight of 600.84 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-1-oxo-1-phenylmethoxyhept-5-en-2-yl]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-ylidene]acetic acid is sourced from PubChem (CID 118722468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).