(NE)-N-[(1R,3aR,5aR,5bR,11aR,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

C30H49NO — CID 71594293

IUPAC(NE)-N-[(1R,3aR,5aR,5bR,11aR,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
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC/C(=N\O)C(C)(C)C5CC[C@]43C)[C@@H]12
InChIInChI=1S/C30H49NO/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31-32)26(3,4)22(28)12-16-30(23,29)8/h20-23,25,32H,1,9-18H2,2-8H3/b31-24+/t20-,21+,22?,23?,25+,27+,28-,29+,30+/m0/s1
InChIKeyIBHLVHLIYYDTRV-ULTLJFODSA-N
MW439.73 g/mol
LogP8.49
Rot. Bonds1

About (NE)-N-[(1R,3aR,5aR,5bR,11aR,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

(NE)-N-[(1R,3aR,5aR,5bR,11aR,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 (PubChem CID 71594293) has the molecular formula C30H49NO and a molecular weight of 439.73 g/mol. Its IUPAC name is (NE)-N-[(1R,3aR,5aR,5bR,11aR,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.

Molecular Properties

Compound Name(NE)-N-[(1R,3aR,5aR,5bR,11aR,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
PubChem CID71594293
Molecular FormulaC30H49NO
Molecular Weight439.73 g/mol
Exact Mass439.38
IUPAC Name(NE)-N-[(1R,3aR,5aR,5bR,11aR,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
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC/C(=N\O)C(C)(C)C5CC[C@]43C)[C@@H]12
InChIInChI=1S/C30H49NO/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31-32)26(3,4)22(28)12-16-30(23,29)8/h20-23,25,32H,1,9-18H2,2-8H3/b31-24+/t20-,21+,22?,23?,25+,27+,28-,29+,30+/m0/s1
InChIKeyIBHLVHLIYYDTRV-ULTLJFODSA-N
XLogP8.49
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 58.49
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'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1R,3aR,5aR,5bR,11aR,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?
The IUPAC name of (NE)-N-[(1R,3aR,5aR,5bR,11aR,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 71594293) is (NE)-N-[(1R,3aR,5aR,5bR,11aR,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.
What is the SMILES notation for (NE)-N-[(1R,3aR,5aR,5bR,11aR,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?
The canonical SMILES for (NE)-N-[(1R,3aR,5aR,5bR,11aR,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 is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC/C(=N\O)C(C)(C)C5CC[C@]43C)[C@@H]12.
What is the InChIKey of (NE)-N-[(1R,3aR,5aR,5bR,11aR,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?
The InChIKey is IBHLVHLIYYDTRV-ULTLJFODSA-N. The full InChI is InChI=1S/C30H49NO/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31-32)26(3,4)22(28)12-16-30(23,29)8/h20-23,25,32H,1,9-18H2,2-8H3/b31-24+/t20-,21+,22?,23?,25+,27+,28-,29+,30+/m0/s1.
What are the key properties of (NE)-N-[(1R,3aR,5aR,5bR,11aR,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?
(NE)-N-[(1R,3aR,5aR,5bR,11aR,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 has a molecular weight of 439.73 g/mol, XLogP of 8.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1R,3aR,5aR,5bR,11aR,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 is sourced from PubChem (CID 71594293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).