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

C32H52O2 — CID 145388631

IUPAC(5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C[C@H](CCC(CO)C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H52O2/c1-9-22(10-11-23(20-33)21(2)3)24-14-18-32(8)26-12-13-27-29(4,5)28(34)16-17-30(27,6)25(26)15-19-31(24,32)7/h9,21-24,27,33H,1,10-20H2,2-8H3/t22-,23?,24-,27+,30-,31-,32+/m1/s1
InChIKeySLUNIMXQGVYOLX-XRFABHFUSA-N
MW468.77 g/mol
LogP8.15
Rot. Bonds7

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

(5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 145388631) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID145388631
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name(5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C[C@H](CCC(CO)C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H52O2/c1-9-22(10-11-23(20-33)21(2)3)24-14-18-32(8)26-12-13-27-29(4,5)28(34)16-17-30(27,6)25(26)15-19-31(24,32)7/h9,21-24,27,33H,1,10-20H2,2-8H3/t22-,23?,24-,27+,30-,31-,32+/m1/s1
InChIKeySLUNIMXQGVYOLX-XRFABHFUSA-N
XLogP8.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 145388631) is (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C=C[C@H](CCC(CO)C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SLUNIMXQGVYOLX-XRFABHFUSA-N. The full InChI is InChI=1S/C32H52O2/c1-9-22(10-11-23(20-33)21(2)3)24-14-18-32(8)26-12-13-27-29(4,5)28(34)16-17-30(27,6)25(26)15-19-31(24,32)7/h9,21-24,27,33H,1,10-20H2,2-8H3/t22-,23?,24-,27+,30-,31-,32+/m1/s1.
What are the key properties of (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 468.77 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13R,14R,17R)-17-[(3S)-6-(hydroxymethyl)-7-methyloct-1-en-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145388631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).