(5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

C27H44O2 — CID 102067254

IUPAC(5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H44O2/c1-23(2)13-7-14-24(3)20(23)11-16-26(5)21(24)9-8-18-19(10-15-25(18,26)4)27(6)17-12-22(28)29-27/h18-21H,7-17H2,1-6H3/t18-,19+,20+,21-,24+,25-,26-,27+/m1/s1
InChIKeyJHZLTLJQHVVBKP-WMXXFJTNSA-N
MW400.65 g/mol
LogP7.16
Rot. Bonds1

About (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

(5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 102067254) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID102067254
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H44O2/c1-23(2)13-7-14-24(3)20(23)11-16-26(5)21(24)9-8-18-19(10-15-25(18,26)4)27(6)17-12-22(28)29-27/h18-21H,7-17H2,1-6H3/t18-,19+,20+,21-,24+,25-,26-,27+/m1/s1
InChIKeyJHZLTLJQHVVBKP-WMXXFJTNSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The IUPAC name of (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 102067254) is (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.
What is the SMILES notation for (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The canonical SMILES for (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The InChIKey is JHZLTLJQHVVBKP-WMXXFJTNSA-N. The full InChI is InChI=1S/C27H44O2/c1-23(2)13-7-14-24(3)20(23)11-16-26(5)21(24)9-8-18-19(10-15-25(18,26)4)27(6)17-12-22(28)29-27/h18-21H,7-17H2,1-6H3/t18-,19+,20+,21-,24+,25-,26-,27+/m1/s1.
What are the key properties of (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
(5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 400.65 g/mol, XLogP of 7.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[(5S,8R,9R,10S,13R,14R,17S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 102067254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).