(5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C30H48O4 — CID 50900148

IUPAC(5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C/C=C/C(C)(C)OO)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H48O4/c1-19(10-9-15-26(2,3)34-33)25-22(31)18-30(8)21-11-12-23-27(4,5)24(32)14-16-28(23,6)20(21)13-17-29(25,30)7/h9,11,15,19-20,22-23,25,31,33H,10,12-14,16-18H2,1-8H3/b15-9+/t19?,20-,22-,23-,25+,28+,29-,30+/m0/s1
InChIKeyKXEPOJYGPBBQJS-UHMXZXFUSA-N
MW472.71 g/mol
LogP6.98
Rot. Bonds5

About (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 50900148) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID50900148
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C/C=C/C(C)(C)OO)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H48O4/c1-19(10-9-15-26(2,3)34-33)25-22(31)18-30(8)21-11-12-23-27(4,5)24(32)14-16-28(23,6)20(21)13-17-29(25,30)7/h9,11,15,19-20,22-23,25,31,33H,10,12-14,16-18H2,1-8H3/b15-9+/t19?,20-,22-,23-,25+,28+,29-,30+/m0/s1
InChIKeyKXEPOJYGPBBQJS-UHMXZXFUSA-N
XLogP6.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

16-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22297548
methyl (E,2R)-6-hydroperoxy-2-[(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-4-enoate
CID 10885780
methyl (E,2R)-6-hydroxy-2-[(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-4-enoate
CID 10962158
(5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 50900150
(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(3R)-7-methyl-2-oxooct-6-en-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 44559093
methyl (2R)-2-[(5R,10R,13S,14R,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
CID 21147344
(9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 53318193
(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-17-[(2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 56946874
(5R,9S,10R,13S,14S,17R)-17-(4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129316600
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835
(1S,3R,8R,11R,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 15767711
17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162854895

Frequently Asked Questions

What is the IUPAC name of (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 50900148) is (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C/C=C/C(C)(C)OO)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is KXEPOJYGPBBQJS-UHMXZXFUSA-N. The full InChI is InChI=1S/C30H48O4/c1-19(10-9-15-26(2,3)34-33)25-22(31)18-30(8)21-11-12-23-27(4,5)24(32)14-16-28(23,6)20(21)13-17-29(25,30)7/h9,11,15,19-20,22-23,25,31,33H,10,12-14,16-18H2,1-8H3/b15-9+/t19?,20-,22-,23-,25+,28+,29-,30+/m0/s1.
What are the key properties of (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.71 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R,10R,13S,14S,16S,17S)-17-[(E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 50900148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).