(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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 CID | 58206823 |
| Molecular Formula | C40H53NO3 |
| Molecular Weight | 595.87 g/mol |
| Exact Mass | 595.40 |
| 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | BCKLJMSMCKOUAT-MVYBXUSXSA-N |
| XLogP | 8.69 |
| TPSA | 67.26 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 595.87 |
| LogP ≤ 5 | 8.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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).
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Sources
- PubChem CID 58206823 — identifiers, structure, computed properties (public domain)
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