8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one

C31H42ClNO4 — CID 167510129

IUPAC8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one
SMILESC[C@H](CCc1nc2c(Cl)cccc2c(=O)o1)[C@H]1CC[C@H]2[C@H]3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C31H42ClNO4/c1-17(7-10-26-33-28-20(29(36)37-26)5-4-6-24(28)32)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(34)15-18(30)16-25(27)35/h4-6,17-19,21-23,25,27,34-35H,7-16H2,1-3H3/t17-,18+,19-,21-,22+,23?,25-,27+,30+,31-/m1/s1
InChIKeyLISSUBQDYGGFJE-QRTWTIFJSA-N
MW528.13 g/mol
LogP6.40
Rot. Bonds4

About 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one

8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one (PubChem CID 167510129) has the molecular formula C31H42ClNO4 and a molecular weight of 528.13 g/mol. Its IUPAC name is 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one
PubChem CID167510129
Molecular FormulaC31H42ClNO4
Molecular Weight528.13 g/mol
Exact Mass527.28
IUPAC Name8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one
SMILESC[C@H](CCc1nc2c(Cl)cccc2c(=O)o1)[C@H]1CC[C@H]2[C@H]3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C31H42ClNO4/c1-17(7-10-26-33-28-20(29(36)37-26)5-4-6-24(28)32)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(34)15-18(30)16-25(27)35/h4-6,17-19,21-23,25,27,34-35H,7-16H2,1-3H3/t17-,18+,19-,21-,22+,23?,25-,27+,30+,31-/m1/s1
InChIKeyLISSUBQDYGGFJE-QRTWTIFJSA-N
XLogP6.40
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.13
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one with MolForge

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Related Compounds

(3R,5S,7R,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-quinazolin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 170259810
4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 89145139
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
(3R,17R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 59305823
2-[(3R)-3-[(3R,5S,7S,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-5,6,7,8-tetrafluoro-3H-quinazolin-4-one
CID 167510149
(4S)-N-benzyl-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 133141953
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 94828523
4-[(5R,8R,9R,10R,13S,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 138107681
(4R)-4-[(3S,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 173051077
(5R)-5-[(3R,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 59080325
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168845547

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one?
The IUPAC name of 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one (CID 167510129) is 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one is C[C@H](CCc1nc2c(Cl)cccc2c(=O)o1)[C@H]1CC[C@H]2[C@H]3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.
What is the InChIKey of 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one?
The InChIKey is LISSUBQDYGGFJE-QRTWTIFJSA-N. The full InChI is InChI=1S/C31H42ClNO4/c1-17(7-10-26-33-28-20(29(36)37-26)5-4-6-24(28)32)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(34)15-18(30)16-25(27)35/h4-6,17-19,21-23,25,27,34-35H,7-16H2,1-3H3/t17-,18+,19-,21-,22+,23?,25-,27+,30+,31-/m1/s1.
What are the key properties of 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one?
8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one has a molecular weight of 528.13 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 167510129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).