N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine

C27H45NO — CID 87226563

IUPACN-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
SMILESC#CCC[C@@]1(C)C(=NO)CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C27H45NO/c1-7-8-17-27(6)24-16-18-26(5)22(20(4)11-9-10-19(2)3)13-14-23(26)21(24)12-15-25(27)28-29/h1,19-24,29H,8-18H2,2-6H3/t20-,21+,22-,23+,24+,26-,27-/m1/s1
InChIKeyLYVCIXHYYILROT-PUOFIRGJSA-N
MW399.66 g/mol
LogP7.55
Rot. Bonds7

About N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine

N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine (PubChem CID 87226563) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
PubChem CID87226563
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC NameN-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
SMILESC#CCC[C@@]1(C)C(=NO)CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C27H45NO/c1-7-8-17-27(6)24-16-18-26(5)22(20(4)11-9-10-19(2)3)13-14-23(26)21(24)12-15-25(27)28-29/h1,19-24,29H,8-18H2,2-6H3/t20-,21+,22-,23+,24+,26-,27-/m1/s1
InChIKeyLYVCIXHYYILROT-PUOFIRGJSA-N
XLogP7.55
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,3aR,5aS,6R,7E,9aS,9bS)-7-hydroxyimino-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid
CID 87226453
(NE)-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 6154185
(NZ)-N-[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine
CID 71529666
3-[(3R,3aR,5aR,6R,9aR,9bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11874495
(NE)-N-[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 130324337
N-[(8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 87257874
N-[(8S,9S,10R,13R,14S,17R)-4-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 87257932
(NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 125031243
(NZ)-N-[(3Z,5S,8S,9S,10R,13S,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 125031242
N-[(8S,9S,10R,13R,14S,17R)-4-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 87257893
(NE)-N-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-(hydroxyamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ylidene]hydroxylamine
CID 10410586
(3R,5S,6Z,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diol
CID 99600722

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine?
The IUPAC name of N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine (CID 87226563) is N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine.
What is the SMILES notation for N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine?
The canonical SMILES for N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine is C#CCC[C@@]1(C)C(=NO)CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21.
What is the InChIKey of N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine?
The InChIKey is LYVCIXHYYILROT-PUOFIRGJSA-N. The full InChI is InChI=1S/C27H45NO/c1-7-8-17-27(6)24-16-18-26(5)22(20(4)11-9-10-19(2)3)13-14-23(26)21(24)12-15-25(27)28-29/h1,19-24,29H,8-18H2,2-6H3/t20-,21+,22-,23+,24+,26-,27-/m1/s1.
What are the key properties of N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine?
N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine has a molecular weight of 399.66 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,5aS,6R,9aS,9bS)-6-but-3-ynyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]hydroxylamine is sourced from PubChem (CID 87226563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).