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

C34H44O6 — CID 118722463

IUPAC(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[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=O
InChIInChI=1S/C34H44O6/c1-31(2)26-13-12-24-29(32(26,3)17-16-27(31)36)25(35)19-34(5)23(15-18-33(24,34)4)22(11-14-28(37)38)30(39)40-20-21-9-7-6-8-10-21/h6-10,22-23,26H,11-20H2,1-5H3,(H,37,38)/t22-,23-,26-,32-,33+,34-/m0/s1
InChIKeyGKDKSGPHZWIMRU-MYYVXHGESA-N
MW548.72 g/mol
LogP6.71
Rot. Bonds7

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

(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid (PubChem CID 118722463) has the molecular formula C34H44O6 and a molecular weight of 548.72 g/mol. Its IUPAC name is (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[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-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid
PubChem CID118722463
Molecular FormulaC34H44O6
Molecular Weight548.72 g/mol
Exact Mass548.31
IUPAC Name(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[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=O
InChIInChI=1S/C34H44O6/c1-31(2)26-13-12-24-29(32(26,3)17-16-27(31)36)25(35)19-34(5)23(15-18-33(24,34)4)22(11-14-28(37)38)30(39)40-20-21-9-7-6-8-10-21/h6-10,22-23,26H,11-20H2,1-5H3,(H,37,38)/t22-,23-,26-,32-,33+,34-/m0/s1
InChIKeyGKDKSGPHZWIMRU-MYYVXHGESA-N
XLogP6.71
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[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-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[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-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid (CID 118722463) is (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[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-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[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-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[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=O.
What is the InChIKey of (4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid?
The InChIKey is GKDKSGPHZWIMRU-MYYVXHGESA-N. The full InChI is InChI=1S/C34H44O6/c1-31(2)26-13-12-24-29(32(26,3)17-16-27(31)36)25(35)19-34(5)23(15-18-33(24,34)4)22(11-14-28(37)38)30(39)40-20-21-9-7-6-8-10-21/h6-10,22-23,26H,11-20H2,1-5H3,(H,37,38)/t22-,23-,26-,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-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid?
(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid has a molecular weight of 548.72 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 118722463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).