(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid

C36H54N2O2S — CID 155516799

IUPAC(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(N7CCCCC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C36H54N2O2S/c1-22(2)23-13-16-36(30(39)40)18-17-34(6)24(28(23)36)11-12-27-33(5)21-25-29(32(3,4)26(33)14-15-35(27,34)7)37-31(41-25)38-19-9-8-10-20-38/h23-24,26-28H,1,8-21H2,2-7H3,(H,39,40)/t23-,24+,26-,27+,28+,33-,34+,35+,36-/m0/s1
InChIKeyCSZNMIKHYVLNBN-ISICGHPISA-N
MW578.91 g/mol
LogP8.89
Rot. Bonds3

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid (PubChem CID 155516799) has the molecular formula C36H54N2O2S and a molecular weight of 578.91 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid
PubChem CID155516799
Molecular FormulaC36H54N2O2S
Molecular Weight578.91 g/mol
Exact Mass578.39
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(N7CCCCC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C36H54N2O2S/c1-22(2)23-13-16-36(30(39)40)18-17-34(6)24(28(23)36)11-12-27-33(5)21-25-29(32(3,4)26(33)14-15-35(27,34)7)37-31(41-25)38-19-9-8-10-20-38/h23-24,26-28H,1,8-21H2,2-7H3,(H,39,40)/t23-,24+,26-,27+,28+,33-,34+,35+,36-/m0/s1
InChIKeyCSZNMIKHYVLNBN-ISICGHPISA-N
XLogP8.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.91
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid with MolForge

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Related Compounds

(1R,2R,5S,8R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
CID 171319583
(2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 53472588
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162852762
(1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 70692995
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(2-hydroxyethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164616635
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-carboxylic acid
CID 22620404
(5aR,5bR,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 171153683
(2R,17R,18R,21S)-2,11,13,13,17,18-hexamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid
CID 42617848
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-formyl-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 57385266
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-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-carboxylic acid
CID 154496247
(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-9-hydroxy-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-carboxylic acid
CID 162955622
(1S,3aR,5aS,5bS,7aS,9R,11aS,11bS,13aS,13bS)-9-hydroxy-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-carboxylic acid
CID 129382585

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid (CID 155516799) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(N7CCCCC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid?
The InChIKey is CSZNMIKHYVLNBN-ISICGHPISA-N. The full InChI is InChI=1S/C36H54N2O2S/c1-22(2)23-13-16-36(30(39)40)18-17-34(6)24(28(23)36)11-12-27-33(5)21-25-29(32(3,4)26(33)14-15-35(27,34)7)37-31(41-25)38-19-9-8-10-20-38/h23-24,26-28H,1,8-21H2,2-7H3,(H,39,40)/t23-,24+,26-,27+,28+,33-,34+,35+,36-/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid?
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid has a molecular weight of 578.91 g/mol, XLogP of 8.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-6-piperidin-1-yl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid is sourced from PubChem (CID 155516799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).