(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

C27H45NO — CID 10341088

IUPAC(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
SMILES[2H]C1=CC([2H])([2H])[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@@]2(C)/C1=N/O
InChIInChI=1S/C27H45NO/c1-18(2)8-6-9-19(3)22-14-15-23-21-13-12-20-10-7-11-25(28-29)27(20,5)24(21)16-17-26(22,23)4/h7,11,18-24,29H,6,8-10,12-17H2,1-5H3/b28-25+/t19-,20-,21+,22-,23+,24+,26-,27+/m1/s1/i10D2,11D
InChIKeyVEWYAOHWXWFQGK-GGQKARRTSA-N
MW402.68 g/mol
LogP7.71
Rot. Bonds5

About (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

(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 (PubChem CID 10341088) has the molecular formula C27H45NO and a molecular weight of 402.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10341088
Molecular FormulaC27H45NO
Molecular Weight402.68 g/mol
Exact Mass402.37
IUPAC Name(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
SMILES[2H]C1=CC([2H])([2H])[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@@]2(C)/C1=N/O
InChIInChI=1S/C27H45NO/c1-18(2)8-6-9-19(3)22-14-15-23-21-13-12-20-10-7-11-25(28-29)27(20,5)24(21)16-17-26(22,23)4/h7,11,18-24,29H,6,8-10,12-17H2,1-5H3/b28-25+/t19-,20-,21+,22-,23+,24+,26-,27+/m1/s1/i10D2,11D
InChIKeyVEWYAOHWXWFQGK-GGQKARRTSA-N
XLogP7.71
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.68
LogP ≤ 57.71
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 (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 with MolForge

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Related Compounds

(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
(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-[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
(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
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
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
(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
CID 99571098

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C1=CC([2H])([2H])[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@@]2(C)/C1=N/O.
What is the InChIKey of (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?
The InChIKey is VEWYAOHWXWFQGK-GGQKARRTSA-N. The full InChI is InChI=1S/C27H45NO/c1-18(2)8-6-9-19(3)22-14-15-23-21-13-12-20-10-7-11-25(28-29)27(20,5)24(21)16-17-26(22,23)4/h7,11,18-24,29H,6,8-10,12-17H2,1-5H3/b28-25+/t19-,20-,21+,22-,23+,24+,26-,27+/m1/s1/i10D2,11D.
What are the key properties of (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?
(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 has a molecular weight of 402.68 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10341088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).