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

C39H52N2O3 — CID 143826914

IUPAC(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Nc2cnc3ccccc3c2)CC1=O
InChIInChI=1S/C39H52N2O3/c1-23(2)32-28(42)21-39(34(44)41-25-20-24-10-8-9-11-27(24)40-22-25)19-18-37(6)26(33(32)39)12-13-30-36(5)16-15-31(43)35(3,4)29(36)14-17-38(30,37)7/h8-11,20,22-23,26,29-31,43H,12-19,21H2,1-7H3,(H,41,44)/t26-,29?,30?,31+,36+,37-,38-,39-/m1/s1
InChIKeyJIDORWJQRDQIRB-SYWXEEHHSA-N
MW596.86 g/mol
LogP8.51
Rot. Bonds3

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

(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 143826914) has the molecular formula C39H52N2O3 and a molecular weight of 596.86 g/mol. Its IUPAC name is (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

Compound Name(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
PubChem CID143826914
Molecular FormulaC39H52N2O3
Molecular Weight596.86 g/mol
Exact Mass596.40
IUPAC Name(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Nc2cnc3ccccc3c2)CC1=O
InChIInChI=1S/C39H52N2O3/c1-23(2)32-28(42)21-39(34(44)41-25-20-24-10-8-9-11-27(24)40-22-25)19-18-37(6)26(33(32)39)12-13-30-36(5)16-15-31(43)35(3,4)29(36)14-17-38(30,37)7/h8-11,20,22-23,26,29-31,43H,12-19,21H2,1-7H3,(H,41,44)/t26-,29?,30?,31+,36+,37-,38-,39-/m1/s1
InChIKeyJIDORWJQRDQIRB-SYWXEEHHSA-N
XLogP8.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?
The IUPAC name of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide (CID 143826914) is (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide.
What is the SMILES notation for (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?
The canonical SMILES for (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide is CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Nc2cnc3ccccc3c2)CC1=O.
What is the InChIKey of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is JIDORWJQRDQIRB-SYWXEEHHSA-N. The full InChI is InChI=1S/C39H52N2O3/c1-23(2)32-28(42)21-39(34(44)41-25-20-24-10-8-9-11-27(24)40-22-25)19-18-37(6)26(33(32)39)12-13-30-36(5)16-15-31(43)35(3,4)29(36)14-17-38(30,37)7/h8-11,20,22-23,26,29-31,43H,12-19,21H2,1-7H3,(H,41,44)/t26-,29?,30?,31+,36+,37-,38-,39-/m1/s1.
What are the key properties of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 596.86 g/mol, XLogP of 8.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-N-quinolin-3-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 143826914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).