[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone

C34H57N3O — CID 53493976

IUPAC[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone
SMILESCC1(C)CC[C@]2(C(=O)N3CCNCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C34H57N3O/c1-29(2)14-16-34(28(38)37-20-18-36-19-21-37)17-15-32(6)23(24(34)22-29)8-9-26-31(5)12-11-27(35)30(3,4)25(31)10-13-33(26,32)7/h8,24-27,36H,9-22,35H2,1-7H3/t24-,25-,26+,27-,31-,32+,33+,34-/m0/s1
InChIKeyBTKYJOIUYJYBIM-AVVVTVBRSA-N
MW523.85 g/mol
LogP6.55
Rot. Bonds1

About [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone

[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone (PubChem CID 53493976) has the molecular formula C34H57N3O and a molecular weight of 523.85 g/mol. Its IUPAC name is [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone
PubChem CID53493976
Molecular FormulaC34H57N3O
Molecular Weight523.85 g/mol
Exact Mass523.45
IUPAC Name[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone
SMILESCC1(C)CC[C@]2(C(=O)N3CCNCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C34H57N3O/c1-29(2)14-16-34(28(38)37-20-18-36-19-21-37)17-15-32(6)23(24(34)22-29)8-9-26-31(5)12-11-27(35)30(3,4)25(31)10-13-33(26,32)7/h8,24-27,36H,9-22,35H2,1-7H3/t24-,25-,26+,27-,31-,32+,33+,34-/m0/s1
InChIKeyBTKYJOIUYJYBIM-AVVVTVBRSA-N
XLogP6.55
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

[(4aS,6aR,6aS,6bR,8aR,10S,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-tetradecahydropicen-4a-yl]-(azetidin-1-yl)methanone
CID 155446311
(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162534142
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-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 chloride
CID 87275228
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
(E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-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]-3-(4-methoxyphenyl)prop-2-enamide
CID 53494106
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-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
CID 98233492
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-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
CID 162956516
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-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
CID 162956511
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-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
CID 166045615
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-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
CID 162956510
[(3S,6aR,6bS,8aS,14aR,14bR)-8a-carbonochloridoyl-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 163860635

Frequently Asked Questions

What is the IUPAC name of [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone (CID 53493976) is [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone is CC1(C)CC[C@]2(C(=O)N3CCNCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](N)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-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone?
The InChIKey is BTKYJOIUYJYBIM-AVVVTVBRSA-N. The full InChI is InChI=1S/C34H57N3O/c1-29(2)14-16-34(28(38)37-20-18-36-19-21-37)17-15-32(6)23(24(34)22-29)8-9-26-31(5)12-11-27(35)30(3,4)25(31)10-13-33(26,32)7/h8,24-27,36H,9-22,35H2,1-7H3/t24-,25-,26+,27-,31-,32+,33+,34-/m0/s1.
What are the key properties of [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone?
[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone has a molecular weight of 523.85 g/mol, XLogP of 6.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 53493976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).