4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid

C46H66N2O5 — CID 135215518

IUPAC4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2(C(O)CN(CC2CC2)C(=O)CN(C)C)CC1=O
InChIInChI=1S/C46H66N2O5/c1-28(2)39-34(49)24-46(37(50)26-48(25-29-10-11-29)38(51)27-47(8)9)23-22-44(6)33(40(39)46)16-17-36-43(5)20-18-32(30-12-14-31(15-13-30)41(52)53)42(3,4)35(43)19-21-45(36,44)7/h12-15,18,28-29,33,35-37,50H,10-11,16-17,19-27H2,1-9H3,(H,52,53)/t33-,35+,36-,37?,43+,44-,45-,46?/m1/s1
InChIKeyIAPWOBCDLZXRTB-WADSCQBTSA-N
MW727.04 g/mol
LogP8.52
Rot. Bonds10

About 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid

4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 135215518) has the molecular formula C46H66N2O5 and a molecular weight of 727.04 g/mol. Its IUPAC name is 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID135215518
Molecular FormulaC46H66N2O5
Molecular Weight727.04 g/mol
Exact Mass726.50
IUPAC Name4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2(C(O)CN(CC2CC2)C(=O)CN(C)C)CC1=O
InChIInChI=1S/C46H66N2O5/c1-28(2)39-34(49)24-46(37(50)26-48(25-29-10-11-29)38(51)27-47(8)9)23-22-44(6)33(40(39)46)16-17-36-43(5)20-18-32(30-12-14-31(15-13-30)41(52)53)42(3,4)35(43)19-21-45(36,44)7/h12-15,18,28-29,33,35-37,50H,10-11,16-17,19-27H2,1-9H3,(H,52,53)/t33-,35+,36-,37?,43+,44-,45-,46?/m1/s1
InChIKeyIAPWOBCDLZXRTB-WADSCQBTSA-N
XLogP8.52
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.04
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid (CID 135215518) is 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2(C(O)CN(CC2CC2)C(=O)CN(C)C)CC1=O.
What is the InChIKey of 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is IAPWOBCDLZXRTB-WADSCQBTSA-N. The full InChI is InChI=1S/C46H66N2O5/c1-28(2)39-34(49)24-46(37(50)26-48(25-29-10-11-29)38(51)27-47(8)9)23-22-44(6)33(40(39)46)16-17-36-43(5)20-18-32(30-12-14-31(15-13-30)41(52)53)42(3,4)35(43)19-21-45(36,44)7/h12-15,18,28-29,33,35-37,50H,10-11,16-17,19-27H2,1-9H3,(H,52,53)/t33-,35+,36-,37?,43+,44-,45-,46?/m1/s1.
What are the key properties of 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid?
4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 727.04 g/mol, XLogP of 8.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5aR,5bR,7aR,11aS,11bR,13aS)-3a-[2-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 135215518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).