(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

C28H47NO — CID 10431903

IUPAC(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
SMILESCC1=C/C(=N\O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C28H47NO/c1-18(2)8-7-9-19(3)24-12-13-25-23-11-10-21-17-22(29-30)16-20(4)28(21,6)26(23)14-15-27(24,25)5/h16,18-19,21,23-26,30H,7-15,17H2,1-6H3/b29-22+/t19-,21-,23+,24-,25+,26+,27-,28+/m1/s1
InChIKeyORMKERCTGBESMN-YFFBDUEJSA-N
MW413.69 g/mol
LogP8.10
Rot. Bonds5

About (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

(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 (PubChem CID 10431903) has the molecular formula C28H47NO and a molecular weight of 413.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10431903
Molecular FormulaC28H47NO
Molecular Weight413.69 g/mol
Exact Mass413.37
IUPAC Name(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
SMILESCC1=C/C(=N\O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C28H47NO/c1-18(2)8-7-9-19(3)24-12-13-25-23-11-10-21-17-22(29-30)16-20(4)28(21,6)26(23)14-15-27(24,25)5/h16,18-19,21,23-26,30H,7-15,17H2,1-6H3/b29-22+/t19-,21-,23+,24-,25+,26+,27-,28+/m1/s1
InChIKeyORMKERCTGBESMN-YFFBDUEJSA-N
XLogP8.10
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 58.10
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'}

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(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
(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
(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
(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
(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
(2R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-2,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10409691
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R,9S,10S,13R,14S,17R)-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]phenanthrene;methane
CID 174413492
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 129439390

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C/C(=N\O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C.
What is the InChIKey of (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?
The InChIKey is ORMKERCTGBESMN-YFFBDUEJSA-N. The full InChI is InChI=1S/C28H47NO/c1-18(2)8-7-9-19(3)24-12-13-25-23-11-10-21-17-22(29-30)16-20(4)28(21,6)26(23)14-15-27(24,25)5/h16,18-19,21,23-26,30H,7-15,17H2,1-6H3/b29-22+/t19-,21-,23+,24-,25+,26+,27-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.69 g/mol, XLogP of 8.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10431903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).