(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

C40H53NO3 — CID 58206823

IUPAC(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Cc2cnc3ccccc3c2)CC1=O
InChIInChI=1S/C40H53NO3/c1-24(2)34-29(42)22-40(33(44)21-25-20-26-10-8-9-11-28(26)41-23-25)19-18-38(6)27(35(34)40)12-13-31-37(5)16-15-32(43)36(3,4)30(37)14-17-39(31,38)7/h8-11,20,23-24,27,30-32,43H,12-19,21-22H2,1-7H3/t27-,30+,31-,32+,37+,38-,39-,40+/m1/s1
InChIKeyBCKLJMSMCKOUAT-MVYBXUSXSA-N
MW595.87 g/mol
LogP8.69
Rot. Bonds4

About (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (PubChem CID 58206823) has the molecular formula C40H53NO3 and a molecular weight of 595.87 g/mol. Its IUPAC name is (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

Molecular Properties

Compound Name(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
PubChem CID58206823
Molecular FormulaC40H53NO3
Molecular Weight595.87 g/mol
Exact Mass595.40
IUPAC Name(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Cc2cnc3ccccc3c2)CC1=O
InChIInChI=1S/C40H53NO3/c1-24(2)34-29(42)22-40(33(44)21-25-20-26-10-8-9-11-28(26)41-23-25)19-18-38(6)27(35(34)40)12-13-31-37(5)16-15-32(43)36(3,4)30(37)14-17-39(31,38)7/h8-11,20,23-24,27,30-32,43H,12-19,21-22H2,1-7H3/t27-,30+,31-,32+,37+,38-,39-,40+/m1/s1
InChIKeyBCKLJMSMCKOUAT-MVYBXUSXSA-N
XLogP8.69
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.87
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one with MolForge

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Related Compounds

US9611270, Example 29
CID 118858331
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-(quinolin-3-ylmethyl)piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 145981480
3-[1-[2-[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]oxyethyl]indol-2-yl]propanoic acid
CID 137644555
3-[1-[3-[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]oxypropyl]indol-2-yl]propanoic acid
CID 137656633
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 155518439
[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 164623209
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-isoquinolin-1-ylethanone
CID 117663835
8-quinolylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 70691894
3-[1-[3-[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]oxypropyl]indol-2-yl]propanoic acid
CID 137636151
3-[1-[2-[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]oxyethyl]indol-2-yl]propanoic acid
CID 137642133
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(3E)-4-pyridin-2-ylbuta-1,3-dien-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 164612773
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-1-quinolin-3-ylpropan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 164626967

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?
The IUPAC name of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (CID 58206823) is (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.
What is the SMILES notation for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?
The canonical SMILES for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Cc2cnc3ccccc3c2)CC1=O.
What is the InChIKey of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?
The InChIKey is BCKLJMSMCKOUAT-MVYBXUSXSA-N. The full InChI is InChI=1S/C40H53NO3/c1-24(2)34-29(42)22-40(33(44)21-25-20-26-10-8-9-11-28(26)41-23-25)19-18-38(6)27(35(34)40)12-13-31-37(5)16-15-32(43)36(3,4)30(37)14-17-39(31,38)7/h8-11,20,23-24,27,30-32,43H,12-19,21-22H2,1-7H3/t27-,30+,31-,32+,37+,38-,39-,40+/m1/s1.
What are the key properties of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?
(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one has a molecular weight of 595.87 g/mol, XLogP of 8.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-quinolin-3-ylacetyl)-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is sourced from PubChem (CID 58206823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).