5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine

C33H52N2O — CID 160814913

IUPAC5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine
SMILESC=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C(C)(C)C(OCc5cc(N)cc(N)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H52N2O/c1-7-8-21(2)26-10-11-27-25-9-12-29-31(3,4)30(36-20-22-17-23(34)19-24(35)18-22)14-16-33(29,6)28(25)13-15-32(26,27)5/h7,17-19,21,25-30H,1,8-16,20,34-35H2,2-6H3/t21-,25+,26-,27+,28+,29?,30?,32-,33-/m1/s1
InChIKeyUVGCUNSFMYCHHQ-AJHWLHQESA-N
MW492.79 g/mol
LogP8.24
Rot. Bonds6

About 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine

5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine (PubChem CID 160814913) has the molecular formula C33H52N2O and a molecular weight of 492.79 g/mol. Its IUPAC name is 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine
PubChem CID160814913
Molecular FormulaC33H52N2O
Molecular Weight492.79 g/mol
Exact Mass492.41
IUPAC Name5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine
SMILESC=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C(C)(C)C(OCc5cc(N)cc(N)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H52N2O/c1-7-8-21(2)26-10-11-27-25-9-12-29-31(3,4)30(36-20-22-17-23(34)19-24(35)18-22)14-16-33(29,6)28(25)13-15-32(26,27)5/h7,17-19,21,25-30H,1,8-16,20,34-35H2,2-6H3/t21-,25+,26-,27+,28+,29?,30?,32-,33-/m1/s1
InChIKeyUVGCUNSFMYCHHQ-AJHWLHQESA-N
XLogP8.24
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine with MolForge

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Related Compounds

5-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine
CID 141204696
2-[(17-hept-5-en-2-yl-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxy]benzene-1,4-diamine
CID 77156575
2-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,4-diamine
CID 58069123
5-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]methyl]benzene-1,3-diamine
CID 141204689
3,4,4,10,13-pentamethyl-17-(6-methyloct-7-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 163870154
(3,5-diaminophenyl)methyl 5-[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]phenanthren-3-yl]-5-hydroperoxypentanoate
CID 118403304
benzene-1,3-diamine;(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
CID 174693446
17-[(2R)-hex-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429421
3,4,4,10,13-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 147667311
[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] 3,5-diaminobenzoate
CID 58050884
4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-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]phenanthren-3-yl]oxymethyl]aniline
CID 150524056
4-[(2,4-diaminophenyl)methyl]-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethane
CID 142281090

Frequently Asked Questions

What is the IUPAC name of 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine?
The IUPAC name of 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine (CID 160814913) is 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine.
What is the SMILES notation for 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine?
The canonical SMILES for 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine is C=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C(C)(C)C(OCc5cc(N)cc(N)c5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine?
The InChIKey is UVGCUNSFMYCHHQ-AJHWLHQESA-N. The full InChI is InChI=1S/C33H52N2O/c1-7-8-21(2)26-10-11-27-25-9-12-29-31(3,4)30(36-20-22-17-23(34)19-24(35)18-22)14-16-33(29,6)28(25)13-15-32(26,27)5/h7,17-19,21,25-30H,1,8-16,20,34-35H2,2-6H3/t21-,25+,26-,27+,28+,29?,30?,32-,33-/m1/s1.
What are the key properties of 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine?
5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine has a molecular weight of 492.79 g/mol, XLogP of 8.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-pent-4-en-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine is sourced from PubChem (CID 160814913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).