1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea

C35H50N2O5 — CID 155427286

IUPAC1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(N(C(N)=O)C4C[C@H](CO)[C@H](O)C4)C[C@]3(C)CC[C@]12C
InChIInChI=1S/C35H50N2O5/c1-19-13-29-32(3,17-25(19)37(31(36)42)22-14-21(18-38)26(39)15-22)9-11-34(5)28-8-7-23-20(2)30(41)27(40)16-24(23)33(28,4)10-12-35(29,34)6/h7-8,16,19,21-22,25-26,29,38-39,41H,9-15,17-18H2,1-6H3,(H2,36,42)/t19-,21-,22?,25?,26-,29-,32+,33+,34-,35+/m1/s1
InChIKeyPKDPFNNQYMEAJV-HVAPGTDHSA-N
MW578.79 g/mol
LogP5.73
Rot. Bonds3

About 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea

1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea (PubChem CID 155427286) has the molecular formula C35H50N2O5 and a molecular weight of 578.79 g/mol. Its IUPAC name is 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea
PubChem CID155427286
Molecular FormulaC35H50N2O5
Molecular Weight578.79 g/mol
Exact Mass578.37
IUPAC Name1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(N(C(N)=O)C4C[C@H](CO)[C@H](O)C4)C[C@]3(C)CC[C@]12C
InChIInChI=1S/C35H50N2O5/c1-19-13-29-32(3,17-25(19)37(31(36)42)22-14-21(18-38)26(39)15-22)9-11-34(5)28-8-7-23-20(2)30(41)27(40)16-24(23)33(28,4)10-12-35(29,34)6/h7-8,16,19,21-22,25-26,29,38-39,41H,9-15,17-18H2,1-6H3,(H2,36,42)/t19-,21-,22?,25?,26-,29-,32+,33+,34-,35+/m1/s1
InChIKeyPKDPFNNQYMEAJV-HVAPGTDHSA-N
XLogP5.73
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;ethane
CID 145300916
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
[(2R,4aR,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]methyl carbamate
CID 118570856
(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
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
(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
[(2R,4aR,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]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate
CID 118570898
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,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
CID 129067587
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
N'-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-N-[(1R)-2-(2-aminoethyl)cyclohexyl]-N,N'-dimethyloxamide
CID 170730110

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea?
The IUPAC name of 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea (CID 155427286) is 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea.
What is the SMILES notation for 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea?
The canonical SMILES for 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(N(C(N)=O)C4C[C@H](CO)[C@H](O)C4)C[C@]3(C)CC[C@]12C.
What is the InChIKey of 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea?
The InChIKey is PKDPFNNQYMEAJV-HVAPGTDHSA-N. The full InChI is InChI=1S/C35H50N2O5/c1-19-13-29-32(3,17-25(19)37(31(36)42)22-14-21(18-38)26(39)15-22)9-11-34(5)28-8-7-23-20(2)30(41)27(40)16-24(23)33(28,4)10-12-35(29,34)6/h7-8,16,19,21-22,25-26,29,38-39,41H,9-15,17-18H2,1-6H3,(H2,36,42)/t19-,21-,22?,25?,26-,29-,32+,33+,34-,35+/m1/s1.
What are the key properties of 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea?
1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea has a molecular weight of 578.79 g/mol, XLogP of 5.73, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-2,3,4,5,6,13,14,14b-octahydro-1H-picen-3-yl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]urea is sourced from PubChem (CID 155427286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).