4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C44H62N2O3 — CID 67776503

IUPAC4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C44H62N2O3/c1-28(2)32-17-23-44(39(49)46-27-20-31-10-8-9-26-45-31)25-24-42(6)34(37(32)44)15-16-36-41(5)21-18-33(29-11-13-30(14-12-29)38(47)48)40(3,4)35(41)19-22-43(36,42)7/h8-14,26,28,32-37H,15-25,27H2,1-7H3,(H,46,49)(H,47,48)/t32-,33+,34+,35-,36+,37+,41-,42+,43+,44-/m0/s1
InChIKeyREUSEPFORFXNQD-AXODBVIISA-N
MW666.99 g/mol
LogP9.96
Rot. Bonds7

About 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 67776503) has the molecular formula C44H62N2O3 and a molecular weight of 666.99 g/mol. Its IUPAC name is 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID67776503
Molecular FormulaC44H62N2O3
Molecular Weight666.99 g/mol
Exact Mass666.48
IUPAC Name4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C44H62N2O3/c1-28(2)32-17-23-44(39(49)46-27-20-31-10-8-9-26-45-31)25-24-42(6)34(37(32)44)15-16-36-41(5)21-18-33(29-11-13-30(14-12-29)38(47)48)40(3,4)35(41)19-22-43(36,42)7/h8-14,26,28,32-37H,15-25,27H2,1-7H3,(H,46,49)(H,47,48)/t32-,33+,34+,35-,36+,37+,41-,42+,43+,44-/m0/s1
InChIKeyREUSEPFORFXNQD-AXODBVIISA-N
XLogP9.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 67776503) is 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is REUSEPFORFXNQD-AXODBVIISA-N. The full InChI is InChI=1S/C44H62N2O3/c1-28(2)32-17-23-44(39(49)46-27-20-31-10-8-9-26-45-31)25-24-42(6)34(37(32)44)15-16-36-41(5)21-18-33(29-11-13-30(14-12-29)38(47)48)40(3,4)35(41)19-22-43(36,42)7/h8-14,26,28,32-37H,15-25,27H2,1-7H3,(H,46,49)(H,47,48)/t32-,33+,34+,35-,36+,37+,41-,42+,43+,44-/m0/s1.
What are the key properties of 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 666.99 g/mol, XLogP of 9.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-3a-(2-pyridin-2-ylethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 67776503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).