(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C39H58N2O4 — CID 155530629

IUPAC(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCCNC(=O)c3ccccc3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H58N2O4/c1-34(2)18-20-39(33(45)41-23-22-40-32(44)25-10-8-9-11-28(25)42)21-19-37(6)26(27(39)24-34)12-13-30-36(5)16-15-31(43)35(3,4)29(36)14-17-38(30,37)7/h8-12,27,29-31,42-43H,13-24H2,1-7H3,(H,40,44)(H,41,45)/t27-,29-,30+,31-,36-,37+,38+,39-/m0/s1
InChIKeyOBPBQEXRRXVQLB-KIFKRBEQSA-N
MW618.90 g/mol
LogP7.40
Rot. Bonds5

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 155530629) has the molecular formula C39H58N2O4 and a molecular weight of 618.90 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
PubChem CID155530629
Molecular FormulaC39H58N2O4
Molecular Weight618.90 g/mol
Exact Mass618.44
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCCNC(=O)c3ccccc3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H58N2O4/c1-34(2)18-20-39(33(45)41-23-22-40-32(44)25-10-8-9-11-28(25)42)21-19-37(6)26(27(39)24-34)12-13-30-36(5)16-15-31(43)35(3,4)29(36)14-17-38(30,37)7/h8-12,27,29-31,42-43H,13-24H2,1-7H3,(H,40,44)(H,41,45)/t27-,29-,30+,31-,36-,37+,38+,39-/m0/s1
InChIKeyOBPBQEXRRXVQLB-KIFKRBEQSA-N
XLogP7.40
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.90
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide with MolForge

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Related Compounds

(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 155568432
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide
CID 177481879
(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;(4aS,6aS,6bR,9R,10S,12aR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 159422450
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 122195931
[8a-(2-hydroxyethylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 123873936
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-N-[2-[(4-phenylmethoxybenzoyl)amino]ethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
CID 155538099

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 155530629) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is CC1(C)CC[C@]2(C(=O)NCCNC(=O)c3ccccc3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is OBPBQEXRRXVQLB-KIFKRBEQSA-N. The full InChI is InChI=1S/C39H58N2O4/c1-34(2)18-20-39(33(45)41-23-22-40-32(44)25-10-8-9-11-28(25)42)21-19-37(6)26(27(39)24-34)12-13-30-36(5)16-15-31(43)35(3,4)29(36)14-17-38(30,37)7/h8-12,27,29-31,42-43H,13-24H2,1-7H3,(H,40,44)(H,41,45)/t27-,29-,30+,31-,36-,37+,38+,39-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 618.90 g/mol, XLogP of 7.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 155530629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).