(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide

C33H46N2O4 — CID 155427292

IUPAC(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)N4CC[C@@H](O)C4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H46N2O4/c1-20-22-7-8-25-31(4,23(22)17-24(37)27(20)38)13-15-33(6)26-18-30(3,34-28(39)35-16-9-21(36)19-35)12-10-29(26,2)11-14-32(25,33)5/h7-8,17,21,26,36,38H,9-16,18-19H2,1-6H3,(H,34,39)/t21-,26-,29-,30-,31+,32-,33+/m1/s1
InChIKeyCYZXFTYTJAKJLP-IJGHUIPBSA-N
MW534.74 g/mol
LogP6.14
Rot. Bonds1

About (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide

(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 155427292) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID155427292
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Name(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)N4CC[C@@H](O)C4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H46N2O4/c1-20-22-7-8-25-31(4,23(22)17-24(37)27(20)38)13-15-33(6)26-18-30(3,34-28(39)35-16-9-21(36)19-35)12-10-29(26,2)11-14-32(25,33)5/h7-8,17,21,26,36,38H,9-16,18-19H2,1-6H3,(H,34,39)/t21-,26-,29-,30-,31+,32-,33+/m1/s1
InChIKeyCYZXFTYTJAKJLP-IJGHUIPBSA-N
XLogP6.14
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide
CID 170730053
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 85182479
N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide
CID 170730083
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174
(6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;carbon dioxide
CID 158251012
N'-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N,N'-dimethyloxamide
CID 170730004
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162665206
(6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one
CID 154730575
(2R,4aS,6aR,6aS,14aS,14bS)-10-hydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 163642757
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(morpholine-4-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one;(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(morpholin-4-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one;methane
CID 160570692
N-(10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-3,4,5,6,13,14,14a,14b-octahydro-1H-picen-2-yl)-2-methylpropanamide
CID 145301040

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 155427292) is (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)N4CC[C@@H](O)C4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is CYZXFTYTJAKJLP-IJGHUIPBSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-20-22-7-8-25-31(4,23(22)17-24(37)27(20)38)13-15-33(6)26-18-30(3,34-28(39)35-16-9-21(36)19-35)12-10-29(26,2)11-14-32(25,33)5/h7-8,17,21,26,36,38H,9-16,18-19H2,1-6H3,(H,34,39)/t21-,26-,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 534.74 g/mol, XLogP of 6.14, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 155427292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).