(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C30H46O5 — CID 122182459

IUPAC(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@H](CCC=C(CO)CO)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H46O5/c1-18(8-7-9-19(16-31)17-32)21-14-25(35)30(6)20-10-11-23-27(2,3)24(34)12-13-28(23,4)26(20)22(33)15-29(21,30)5/h9,18,21,23,25,31-32,35H,7-8,10-17H2,1-6H3/t18-,21-,23+,25-,28+,29-,30-/m1/s1
InChIKeyNCWPXHMUBMRCHV-KEMHIYJBSA-N
MW486.69 g/mol
LogP4.78
Rot. Bonds6

About (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 122182459) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID122182459
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@H](CCC=C(CO)CO)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H46O5/c1-18(8-7-9-19(16-31)17-32)21-14-25(35)30(6)20-10-11-23-27(2,3)24(34)12-13-28(23,4)26(20)22(33)15-29(21,30)5/h9,18,21,23,25,31-32,35H,7-8,10-17H2,1-6H3/t18-,21-,23+,25-,28+,29-,30-/m1/s1
InChIKeyNCWPXHMUBMRCHV-KEMHIYJBSA-N
XLogP4.78
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(6S)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162935468
(5R,7S,10S,13R,14R,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 122182457
(5R,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
CID 122182458
15-hydroxy-17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 78188408
(E)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid
CID 172677494
10-hydroxy-4,4,6b,10,11b-pentamethyl-9-(6-methylhept-5-en-2-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[a]fluorene-3,11-dione
CID 163034022
(5R,10S,13R,14R,17R)-17-[(2S)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162955362
(10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 5317514
(5R,10S,13R,14R,15S,17R)-15-hydroxy-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 44559675
methyl (6R)-6-[(3S,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methyl-4-oxoheptanoate
CID 139590946
4-[7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 14109385
(Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal
CID 154496608

Frequently Asked Questions

What is the IUPAC name of (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 122182459) is (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is C[C@H](CCC=C(CO)CO)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is NCWPXHMUBMRCHV-KEMHIYJBSA-N. The full InChI is InChI=1S/C30H46O5/c1-18(8-7-9-19(16-31)17-32)21-14-25(35)30(6)20-10-11-23-27(2,3)24(34)12-13-28(23,4)26(20)22(33)15-29(21,30)5/h9,18,21,23,25,31-32,35H,7-8,10-17H2,1-6H3/t18-,21-,23+,25-,28+,29-,30-/m1/s1.
What are the key properties of (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 486.69 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 122182459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).