(4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

C33H50ClNO2 — CID 143494287

IUPAC(4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILESCCC1CC[C@]2(C)C(CCC3C4CCC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)C/C1=C(\C)NC/C=C\C(Cl)=C/C1
InChIInChI=1S/C33H50ClNO2/c1-6-24-15-17-32(5)28(30(24,3)21-23-11-12-25(34)9-8-20-35-22(23)2)14-13-26-27-10-7-16-33(27,29(36)37)19-18-31(26,32)4/h8-9,12,24,26-28,35H,6-7,10-11,13-21H2,1-5H3,(H,36,37)/b9-8-,23-22+,25-12+/t24?,26?,27?,28?,30-,31+,32+,33-/m0/s1
InChIKeyFXQFFXRLEQIESB-SUOLYATGSA-N
MW528.22 g/mol
LogP8.85
Rot. Bonds4

About (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

(4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid (PubChem CID 143494287) has the molecular formula C33H50ClNO2 and a molecular weight of 528.22 g/mol. Its IUPAC name is (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid.

Molecular Properties

Compound Name(4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
PubChem CID143494287
Molecular FormulaC33H50ClNO2
Molecular Weight528.22 g/mol
Exact Mass527.35
IUPAC Name(4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILESCCC1CC[C@]2(C)C(CCC3C4CCC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)C/C1=C(\C)NC/C=C\C(Cl)=C/C1
InChIInChI=1S/C33H50ClNO2/c1-6-24-15-17-32(5)28(30(24,3)21-23-11-12-25(34)9-8-20-35-22(23)2)14-13-26-27-10-7-16-33(27,29(36)37)19-18-31(26,32)4/h8-9,12,24,26-28,35H,6-7,10-11,13-21H2,1-5H3,(H,36,37)/b9-8-,23-22+,25-12+/t24?,26?,27?,28?,30-,31+,32+,33-/m0/s1
InChIKeyFXQFFXRLEQIESB-SUOLYATGSA-N
XLogP8.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.22
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid with MolForge

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Related Compounds

(3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 144722497
(5aR,7aS,13bR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 145006901
(5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol
CID 144917702
(5aR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 131967954
(3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-prop-1-en-2-yl-9-prop-2-enyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
CID 143669163
(5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 126598741
(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 144917918
(1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 70805481
methane;methyl (5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate;prop-1-ene
CID 142337157
(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-10-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 118715586
(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 121370048
(E)-4-[(5aR)-3a-(carboxymethylamino)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]hept-4-enoic acid
CID 144944740

Frequently Asked Questions

What is the IUPAC name of (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The IUPAC name of (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid (CID 143494287) is (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid.
What is the SMILES notation for (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The canonical SMILES for (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid is CCC1CC[C@]2(C)C(CCC3C4CCC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)C/C1=C(\C)NC/C=C\C(Cl)=C/C1.
What is the InChIKey of (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The InChIKey is FXQFFXRLEQIESB-SUOLYATGSA-N. The full InChI is InChI=1S/C33H50ClNO2/c1-6-24-15-17-32(5)28(30(24,3)21-23-11-12-25(34)9-8-20-35-22(23)2)14-13-26-27-10-7-16-33(27,29(36)37)19-18-31(26,32)4/h8-9,12,24,26-28,35H,6-7,10-11,13-21H2,1-5H3,(H,36,37)/b9-8-,23-22+,25-12+/t24?,26?,27?,28?,30-,31+,32+,33-/m0/s1.
What are the key properties of (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
(4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid has a molecular weight of 528.22 g/mol, XLogP of 8.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R,10R,13S)-4-[[(3Z,5E,8E)-5-chloro-9-methyl-2,7-dihydro-1H-azonin-8-yl]methyl]-3-ethyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid is sourced from PubChem (CID 143494287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).