[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate

C37H59NO4 — CID 122592812

IUPAC[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCOC(=O)Nc4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C37H59NO4/c1-8-27-31-22-26(39)17-19-37(31,7)30-18-20-36(6)28(15-16-29(36)32(30)33(27)40)23(2)10-9-21-42-34(41)38-25-13-11-24(12-14-25)35(3,4)5/h11-14,23,26-33,39-40H,8-10,15-22H2,1-7H3,(H,38,41)/t23-,26-,27-,28-,29+,30+,31+,32+,33-,36-,37-/m1/s1
InChIKeyHBHVDJVFHUBWSR-ZHVUUFHKSA-N
MW581.88 g/mol
LogP8.58
Rot. Bonds7

About [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate

[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate (PubChem CID 122592812) has the molecular formula C37H59NO4 and a molecular weight of 581.88 g/mol. Its IUPAC name is [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate.

Molecular Properties

Compound Name[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate
PubChem CID122592812
Molecular FormulaC37H59NO4
Molecular Weight581.88 g/mol
Exact Mass581.44
IUPAC Name[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCOC(=O)Nc4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C37H59NO4/c1-8-27-31-22-26(39)17-19-37(31,7)30-18-20-36(6)28(15-16-29(36)32(30)33(27)40)23(2)10-9-21-42-34(41)38-25-13-11-24(12-14-25)35(3,4)5/h11-14,23,26-33,39-40H,8-10,15-22H2,1-7H3,(H,38,41)/t23-,26-,27-,28-,29+,30+,31+,32+,33-,36-,37-/m1/s1
InChIKeyHBHVDJVFHUBWSR-ZHVUUFHKSA-N
XLogP8.58
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(naphthalen-1-ylcarbamoyloxy)-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 44479968
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(4-phenylphenyl)carbamoyloxy]-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 44479969
Germination-IN-2
CID 142772720
Cholic Acid anilide
CID 153525929
Germination-IN-1
CID 163408784
US10457703, Example 193
CID 122593108
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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]chrysen-3a-yl]methyl N-phenylcarbamate
CID 127038115
[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-17-(1-anilino-6-methyl-1-oxohept-5-en-2-ylidene)-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 137640709
(1S,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-[(4-fluorophenyl)carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-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 164628742
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide
CID 50993210
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-fluorophenyl)pentanamide
CID 166632363
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-fluoro-2-methylphenyl)pentanamide
CID 166632553

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate?
The IUPAC name of [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate (CID 122592812) is [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate.
What is the SMILES notation for [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate?
The canonical SMILES for [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCOC(=O)Nc4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate?
The InChIKey is HBHVDJVFHUBWSR-ZHVUUFHKSA-N. The full InChI is InChI=1S/C37H59NO4/c1-8-27-31-22-26(39)17-19-37(31,7)30-18-20-36(6)28(15-16-29(36)32(30)33(27)40)23(2)10-9-21-42-34(41)38-25-13-11-24(12-14-25)35(3,4)5/h11-14,23,26-33,39-40H,8-10,15-22H2,1-7H3,(H,38,41)/t23-,26-,27-,28-,29+,30+,31+,32+,33-,36-,37-/m1/s1.
What are the key properties of [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate?
[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate has a molecular weight of 581.88 g/mol, XLogP of 8.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 122592812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).