(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C30H46O4 — CID 15894661

IUPAC(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CCC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O4/c1-18(2)16-23(32)26(34)19(3)20-10-14-30(7)22-8-9-24-27(4,21(22)11-15-29(20,30)6)13-12-25(33)28(24,5)17-31/h8,16,19-21,24,26,31,34H,9-15,17H2,1-7H3/t19-,20+,21+,24-,26+,27-,28-,29+,30-/m1/s1
InChIKeyIHPHSDWTJJCKOC-YFECIQLZSA-N
MW470.69 g/mol
LogP5.67
Rot. Bonds5

About (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 15894661) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID15894661
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CCC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O4/c1-18(2)16-23(32)26(34)19(3)20-10-14-30(7)22-8-9-24-27(4,21(22)11-15-29(20,30)6)13-12-25(33)28(24,5)17-31/h8,16,19-21,24,26,31,34H,9-15,17H2,1-7H3/t19-,20+,21+,24-,26+,27-,28-,29+,30-/m1/s1
InChIKeyIHPHSDWTJJCKOC-YFECIQLZSA-N
XLogP5.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,3S,5S)-3,5,6-trihydroxy-6-methyl-4-oxoheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163173189
(2S)-6-methyl-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal
CID 163028239
(E,6S)-2-methyl-4-oxo-6-[(5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 125040455
17-(5-hydroxy-4-oxopentan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 74833868
(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
[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate
CID 163185116
(5R,9R,10R,13S,14S,17S)-17-[(E,2S)-5,6-dihydroxy-6-methylhept-3-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 56953858
(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91691424
3a,6,6,10a,12a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,5,5a,9,10,10b,11,12-decahydroindeno[5,4-g][2]benzoxepin-8-one
CID 162867782
(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10623093
(3R,4R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 15894664
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 15894661) is (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CCC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C.
What is the InChIKey of (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IHPHSDWTJJCKOC-YFECIQLZSA-N. The full InChI is InChI=1S/C30H46O4/c1-18(2)16-23(32)26(34)19(3)20-10-14-30(7)22-8-9-24-27(4,21(22)11-15-29(20,30)6)13-12-25(33)28(24,5)17-31/h8,16,19-21,24,26,31,34H,9-15,17H2,1-7H3/t19-,20+,21+,24-,26+,27-,28-,29+,30-/m1/s1.
What are the key properties of (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 470.69 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15894661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).