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

C39H57NO4 — CID 143826831

IUPAC(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]23CC[C@]4(C)[C@H](CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)cc1
InChIInChI=1S/C39H57NO4/c1-24(2)32-28(41)23-39(34(43)40-22-17-25-9-11-26(44-8)12-10-25)21-20-37(6)27(33(32)39)13-14-30-36(5)18-16-31(42)35(3,4)29(36)15-19-38(30,37)7/h9-12,24,27,29-31,42H,13-23H2,1-8H3,(H,40,43)/t27-,29?,30?,31+,36+,37-,38-,39-/m1/s1
InChIKeyFQWBQUBPFITHOF-CFEXYZJOSA-N
MW603.89 g/mol
LogP7.70
Rot. Bonds6

About (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-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-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 143826831) has the molecular formula C39H57NO4 and a molecular weight of 603.89 g/mol. Its IUPAC name is (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-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-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
PubChem CID143826831
Molecular FormulaC39H57NO4
Molecular Weight603.89 g/mol
Exact Mass603.43
IUPAC Name(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]23CC[C@]4(C)[C@H](CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)cc1
InChIInChI=1S/C39H57NO4/c1-24(2)32-28(41)23-39(34(43)40-22-17-25-9-11-26(44-8)12-10-25)21-20-37(6)27(33(32)39)13-14-30-36(5)18-16-31(42)35(3,4)29(36)15-19-38(30,37)7/h9-12,24,27,29-31,42H,13-23H2,1-8H3,(H,40,43)/t27-,29?,30?,31+,36+,37-,38-,39-/m1/s1
InChIKeyFQWBQUBPFITHOF-CFEXYZJOSA-N
XLogP7.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.89
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-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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Related Compounds

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[3-(4-methoxyphenyl)propanoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206802
[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(4-chlorophenyl)methylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 70995193
(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 58206768
(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
CID 70995199
N-[(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]benzamide
CID 143827132
[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 143827064
N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide
CID 70994073
N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 58206529
(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 130395447
4-[[(3aR,5aR,9S,11aR,11bR,13aS)-3a-[1-hydroxy-2-(2-phenylethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 163776257
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-N-[(4-methoxyphenyl)methyl]-5a,5b,8,8,11a-pentamethyl-1-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-carboxamide
CID 59783420
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpyrimidin-5-yl)acetyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 58206766

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-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-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide (CID 143826831) is (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-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-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-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-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide is COc1ccc(CCNC(=O)[C@@]23CC[C@]4(C)[C@H](CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)cc1.
What is the InChIKey of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is FQWBQUBPFITHOF-CFEXYZJOSA-N. The full InChI is InChI=1S/C39H57NO4/c1-24(2)32-28(41)23-39(34(43)40-22-17-25-9-11-26(44-8)12-10-25)21-20-37(6)27(33(32)39)13-14-30-36(5)18-16-31(42)35(3,4)29(36)15-19-38(30,37)7/h9-12,24,27,29-31,42H,13-23H2,1-8H3,(H,40,43)/t27-,29?,30?,31+,36+,37-,38-,39-/m1/s1.
What are the key properties of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-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-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-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 603.89 g/mol, XLogP of 7.70, 6 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-N-[2-(4-methoxyphenyl)ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-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 143826831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).