(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

C27H48N2O2 — CID 10410586

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NO)C/C(=N\O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48N2O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28-30)16-25(29-31)27(19,5)24(21)13-14-26(22,23)4/h17-24,28,30-31H,6-16H2,1-5H3/b29-25+/t18-,19+,20+,21+,22-,23+,24+,26-,27+/m1/s1
InChIKeyIKBYUECPRHVYQG-PZJYISMGSA-N
MW432.69 g/mol
LogP6.90
Rot. Bonds6

About (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

(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 (PubChem CID 10410586) has the molecular formula C27H48N2O2 and a molecular weight of 432.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10410586
Molecular FormulaC27H48N2O2
Molecular Weight432.69 g/mol
Exact Mass432.37
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NO)C/C(=N\O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48N2O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28-30)16-25(29-31)27(19,5)24(21)13-14-26(22,23)4/h17-24,28,30-31H,6-16H2,1-5H3/b29-25+/t18-,19+,20+,21+,22-,23+,24+,26-,27+/m1/s1
InChIKeyIKBYUECPRHVYQG-PZJYISMGSA-N
XLogP6.90
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(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
(NE)-N-[(5S,8S,9S,10S,13R,14S,17R)-2,4,4-trideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-1-ylidene]hydroxylamine
CID 10341088
(NZ)-N-[(5R,8S,9S,10S,13R,14S,17R)-1,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 10431903
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 11877535
N-[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 126611446
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NO)C/C(=N\O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is IKBYUECPRHVYQG-PZJYISMGSA-N. The full InChI is InChI=1S/C27H48N2O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28-30)16-25(29-31)27(19,5)24(21)13-14-26(22,23)4/h17-24,28,30-31H,6-16H2,1-5H3/b29-25+/t18-,19+,20+,21+,22-,23+,24+,26-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.69 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10410586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).