(NE)-N-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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

C30H48N2O — CID 172954280

About (NE)-N-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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 172954280) has the molecular formula C30H48N2O and a molecular weight of 452.73 g/mol. Its IUPAC name is (NE)-N-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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: 172954280
• Molecular Formula: C30H48N2O
• Molecular Weight: 452.73 g/mol
• Exact Mass: 452.38
• IUPAC Name: (NE)-N-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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
• SMILES: [H]/N=C/[C@]12CCC(C(=C)C)C1C1CCC3[C@@]4(C)CC/C(=N\O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C30H48N2O/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32-33)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25,31,33H,1,8-17H2,2-7H3/b31-18+,32-24+/t20?,21?,22?,23?,25?,27-,28+,29+,30+/m0/s1
• InChIKey: LBCDNCYZGBMVGD-LMCZLTDMSA-N
• XLogP: 8.12
• TPSA: 56.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.73
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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 172954280) is (NE)-N-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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 [H]/N=C/[C@]12CCC(C(=C)C)C1C1CCC3[C@@]4(C)CC/C(=N\O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of (NE)-N-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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 LBCDNCYZGBMVGD-LMCZLTDMSA-N. The full InChI is InChI=1S/C30H48N2O/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32-33)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25,31,33H,1,8-17H2,2-7H3/b31-18+,32-24+/t20?,21?,22?,23?,25?,27-,28+,29+,30+/m0/s1.

What are the key properties of (NE)-N-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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 452.73 g/mol, XLogP of 8.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[(3aS,5aR,5bR,11aR)-3a-methanimidoyl-5a,5b,8,8,11a-pentamethyl-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 172954280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).