(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

C47H50N2O6 — CID 163113081

IUPAC(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
SMILESCOC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12
InChIInChI=1S/C47H50N2O6/c1-44-20-18-40(50)46(3,42(52)53)38(44)16-14-26-22-36-30(24-32(26)44)28-10-6-8-12-34(28)48(36)49-35-13-9-7-11-29(35)31-25-33-27(23-37(31)49)15-17-39-45(33,2)21-19-41(51)47(39,4)43(54)55-5/h6-13,22-25,38-41,50-51H,14-21H2,1-5H3,(H,52,53)/t38-,39+,40-,41-,44+,45-,46-,47-/m0/s1
InChIKeyRLGYFHRCZNYXHY-YBYDYQQASA-N
MW738.93 g/mol
LogP8.43
Rot. Bonds3

About (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (PubChem CID 163113081) has the molecular formula C47H50N2O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.

Molecular Properties

Compound Name(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
PubChem CID163113081
Molecular FormulaC47H50N2O6
Molecular Weight738.93 g/mol
Exact Mass738.37
IUPAC Name(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
SMILESCOC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12
InChIInChI=1S/C47H50N2O6/c1-44-20-18-40(50)46(3,42(52)53)38(44)16-14-26-22-36-30(24-32(26)44)28-10-6-8-12-34(28)48(36)49-35-13-9-7-11-29(35)31-25-33-27(23-37(31)49)15-17-39-45(33,2)21-19-41(51)47(39,4)43(54)55-5/h6-13,22-25,38-41,50-51H,14-21H2,1-5H3,(H,52,53)/t38-,39+,40-,41-,44+,45-,46-,47-/m0/s1
InChIKeyRLGYFHRCZNYXHY-YBYDYQQASA-N
XLogP8.43
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
CID 163113080
(17R,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
CID 162869707
6-[(17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)sulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
CID 139587061
10-O-tert-butyl 17-O-methyl (16R,18E)-18-methoxyimino-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-10,17-dicarboxylate
CID 134952927
methyl (14S,16R,17S,18S,21S)-14,18-dihydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylate
CID 127034220
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580
(4bS,7S,8aR)-7-hydroxy-3-methoxy-N-(2-methoxyphenyl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 134141654
methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11825655
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597

Frequently Asked Questions

What is the IUPAC name of (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The IUPAC name of (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (CID 163113081) is (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.
What is the SMILES notation for (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The canonical SMILES for (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12.
What is the InChIKey of (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
The InChIKey is RLGYFHRCZNYXHY-YBYDYQQASA-N. The full InChI is InChI=1S/C47H50N2O6/c1-44-20-18-40(50)46(3,42(52)53)38(44)16-14-26-22-36-30(24-32(26)44)28-10-6-8-12-34(28)48(36)49-35-13-9-7-11-29(35)31-25-33-27(23-37(31)49)15-17-39-45(33,2)21-19-41(51)47(39,4)43(54)55-5/h6-13,22-25,38-41,50-51H,14-21H2,1-5H3,(H,52,53)/t38-,39+,40-,41-,44+,45-,46-,47-/m0/s1.
What are the key properties of (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?
(16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid has a molecular weight of 738.93 g/mol, XLogP of 8.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17S,18S,21S)-18-hydroxy-10-[(16R,17S,18S,21R)-18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is sourced from PubChem (CID 163113081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).