(NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

C30H49NO — CID 145388629

IUPAC(NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC/C(=N\O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H49NO/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31-32)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25,32H,9,11-19H2,1-8H3/b31-26+/t21-,22-,25+,28-,29-,30+/m1/s1
InChIKeyYPHKCWGCZVDNSV-IGKVEUBCSA-N
MW439.73 g/mol
LogP8.95
Rot. Bonds4

About (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

(NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (PubChem CID 145388629) has the molecular formula C30H49NO and a molecular weight of 439.73 g/mol. Its IUPAC name is (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
PubChem CID145388629
Molecular FormulaC30H49NO
Molecular Weight439.73 g/mol
Exact Mass439.38
IUPAC Name(NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC/C(=N\O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H49NO/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31-32)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25,32H,9,11-19H2,1-8H3/b31-26+/t21-,22-,25+,28-,29-,30+/m1/s1
InChIKeyYPHKCWGCZVDNSV-IGKVEUBCSA-N
XLogP8.95
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine with MolForge

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Related Compounds

Olesoxime
CID 21763506
Cholest-4-en-3-one oxime
CID 76971721
(8S,9S,10R,13R,14S,17R)-N,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-imine oxide
CID 86280675
(8S,9S,10R,13R,14S,17R)-N,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-imine oxide
CID 118976051
Olesoxime, E-
CID 9930827
3-Hydroximinocholest-4-ene
CID 6026135
(NE)-N-[(8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 164611885
(NE)-N-[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 44321999
(NE)-N-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]hydroxylamine
CID 14527365
(E,5R,10S,13R,14R,17R)-N-methoxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-imine
CID 145964542
(1R,3aR,5aR,5bR,11aR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one oxime
CID 71594293
5-Cholesten-3-one oxime
CID 228401

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (CID 145388629) is (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC/C(=N\O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The InChIKey is YPHKCWGCZVDNSV-IGKVEUBCSA-N. The full InChI is InChI=1S/C30H49NO/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31-32)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25,32H,9,11-19H2,1-8H3/b31-26+/t21-,22-,25+,28-,29-,30+/m1/s1.
What are the key properties of (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
(NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine has a molecular weight of 439.73 g/mol, XLogP of 8.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is sourced from PubChem (CID 145388629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).