(1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol

C20H28N2O — CID 99568489

IUPAC(1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol
SMILESC[C@]12CC[C@@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN=C[C@H]3C[C@@H]12
InChIInChI=1S/C20H28N2O/c1-19-7-5-14(23)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-21-22-18(12)20/h3,11-12,14-17,23H,4-10H2,1-2H3/t12-,14-,15-,16+,17+,19+,20+/m1/s1
InChIKeyZOWUNTLIFRDPAL-AAXTVUCJSA-N
MW312.46 g/mol
LogP3.98
Rot. Bonds

About (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol

(1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol (PubChem CID 99568489) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol.

Molecular Properties

Compound Name(1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol
PubChem CID99568489
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol
SMILESC[C@]12CC[C@@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN=C[C@H]3C[C@@H]12
InChIInChI=1S/C20H28N2O/c1-19-7-5-14(23)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-21-22-18(12)20/h3,11-12,14-17,23H,4-10H2,1-2H3/t12-,14-,15-,16+,17+,19+,20+/m1/s1
InChIKeyZOWUNTLIFRDPAL-AAXTVUCJSA-N
XLogP3.98
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol with MolForge

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Related Compounds

(1R,2S,4R,9S,12S,13R,16S)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol
CID 99568488
(3S,8S,9S,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162918626
(3S,10R,13S,16R)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 91453969
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8S,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14731523
(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(3S,8R,9S,10R,13S,14S,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 24833712
(1E)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]ethanolate
CID 162496796
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
(3R,8R,9S,10R,13R,14R,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163124118

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol?
The IUPAC name of (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol (CID 99568489) is (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol.
What is the SMILES notation for (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol?
The canonical SMILES for (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol is C[C@]12CC[C@@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN=C[C@H]3C[C@@H]12.
What is the InChIKey of (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol?
The InChIKey is ZOWUNTLIFRDPAL-AAXTVUCJSA-N. The full InChI is InChI=1S/C20H28N2O/c1-19-7-5-14(23)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-21-22-18(12)20/h3,11-12,14-17,23H,4-10H2,1-2H3/t12-,14-,15-,16+,17+,19+,20+/m1/s1.
What are the key properties of (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol?
(1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol has a molecular weight of 312.46 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,9S,12S,13R,16R)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,7,18-trien-16-ol is sourced from PubChem (CID 99568489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).