(5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C30H48O3 — CID 73353495

IUPAC(5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC/C(=C/[C@@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)CO
InChIInChI=1S/C30H48O3/c1-19(18-31)16-21(32)17-20(2)22-10-14-30(7)24-8-9-25-27(3,4)26(33)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25,31-32H,9-15,17-18H2,1-7H3/b19-16-/t20-,21+,22-,23-,25-,28+,29-,30+/m0/s1
InChIKeyNICYEWKTZSBFFV-FLELFTEASA-N
MW456.71 g/mol
LogP6.49
Rot. Bonds5

About (5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-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,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 73353495) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-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,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID73353495
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC/C(=C/[C@@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)CO
InChIInChI=1S/C30H48O3/c1-19(18-31)16-21(32)17-20(2)22-10-14-30(7)24-8-9-25-27(3,4)26(33)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25,31-32H,9-15,17-18H2,1-7H3/b19-16-/t20-,21+,22-,23-,25-,28+,29-,30+/m0/s1
InChIKeyNICYEWKTZSBFFV-FLELFTEASA-N
XLogP6.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-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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Frequently Asked Questions

What is the IUPAC name of (5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-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,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-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 73353495) is (5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-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,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-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,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C/C(=C/[C@@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)CO.
What is the InChIKey of (5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NICYEWKTZSBFFV-FLELFTEASA-N. The full InChI is InChI=1S/C30H48O3/c1-19(18-31)16-21(32)17-20(2)22-10-14-30(7)24-8-9-25-27(3,4)26(33)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25,31-32H,9-15,17-18H2,1-7H3/b19-16-/t20-,21+,22-,23-,25-,28+,29-,30+/m0/s1.
What are the key properties of (5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-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,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-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 456.71 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R,10R,13S,14S,17S)-17-[(Z,2S,4S)-4,7-dihydroxy-6-methylhept-5-en-2-yl]-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 73353495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).