5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one

C30H44O4 — CID 71577918

IUPAC5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one
SMILESCC1=CC(O)(C[C@@H](C)[C@]2(C)CC=C3C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)OC1=O
InChIInChI=1S/C30H44O4/c1-18-16-30(33,34-25(18)32)17-19(2)28(6)14-11-22-20-8-9-23-26(3,4)24(31)12-13-27(23,5)21(20)10-15-29(22,28)7/h8,11,16,19,21,23-24,31,33H,9-10,12-15,17H2,1-7H3/t19-,21-,23+,24-,27-,28+,29-,30?/m1/s1
InChIKeyHBCNKOIWIKGWGW-PGMLLCDLSA-N
MW468.68 g/mol
LogP6.09
Rot. Bonds3

About 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one

5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one (PubChem CID 71577918) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one.

Molecular Properties

Compound Name5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one
PubChem CID71577918
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one
SMILESCC1=CC(O)(C[C@@H](C)[C@]2(C)CC=C3C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)OC1=O
InChIInChI=1S/C30H44O4/c1-18-16-30(33,34-25(18)32)17-19(2)28(6)14-11-22-20-8-9-23-26(3,4)24(31)12-13-27(23,5)21(20)10-15-29(22,28)7/h8,11,16,19,21,23-24,31,33H,9-10,12-15,17H2,1-7H3/t19-,21-,23+,24-,27-,28+,29-,30?/m1/s1
InChIKeyHBCNKOIWIKGWGW-PGMLLCDLSA-N
XLogP6.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one?
The IUPAC name of 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one (CID 71577918) is 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one.
What is the SMILES notation for 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one?
The canonical SMILES for 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one is CC1=CC(O)(C[C@@H](C)[C@]2(C)CC=C3C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)OC1=O.
What is the InChIKey of 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one?
The InChIKey is HBCNKOIWIKGWGW-PGMLLCDLSA-N. The full InChI is InChI=1S/C30H44O4/c1-18-16-30(33,34-25(18)32)17-19(2)28(6)14-11-22-20-8-9-23-26(3,4)24(31)12-13-27(23,5)21(20)10-15-29(22,28)7/h8,11,16,19,21,23-24,31,33H,9-10,12-15,17H2,1-7H3/t19-,21-,23+,24-,27-,28+,29-,30?/m1/s1.
What are the key properties of 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one?
5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one has a molecular weight of 468.68 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[(2R)-2-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methylfuran-2-one is sourced from PubChem (CID 71577918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).