(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine

C39H66N6 — CID 73355105

IUPAC(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCCCn4ccnc4)C[C@H]4C[C@H](NCCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H66N6/c1-29(2)9-6-10-30(3)33-11-12-34-37-35(14-16-39(33,34)5)38(4)15-13-32(42-17-7-21-44-23-19-40-27-44)25-31(38)26-36(37)43-18-8-22-45-24-20-41-28-45/h19-20,23-24,27-37,42-43H,6-18,21-22,25-26H2,1-5H3/t30-,31-,32-,33-,34+,35+,36-,37+,38+,39-/m1/s1
InChIKeyMKSAPWYHFHVWFV-OPZCBVFNSA-N
MW619.00 g/mol
LogP8.21
Rot. Bonds15

About (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine

(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine (PubChem CID 73355105) has the molecular formula C39H66N6 and a molecular weight of 619.00 g/mol. Its IUPAC name is (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine.

Molecular Properties

Compound Name(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine
PubChem CID73355105
Molecular FormulaC39H66N6
Molecular Weight619.00 g/mol
Exact Mass618.53
IUPAC Name(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCCCn4ccnc4)C[C@H]4C[C@H](NCCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H66N6/c1-29(2)9-6-10-30(3)33-11-12-34-37-35(14-16-39(33,34)5)38(4)15-13-32(42-17-7-21-44-23-19-40-27-44)25-31(38)26-36(37)43-18-8-22-45-24-20-41-28-45/h19-20,23-24,27-37,42-43H,6-18,21-22,25-26H2,1-5H3/t30-,31-,32-,33-,34+,35+,36-,37+,38+,39-/m1/s1
InChIKeyMKSAPWYHFHVWFV-OPZCBVFNSA-N
XLogP8.21
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.00
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine?
The IUPAC name of (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine (CID 73355105) is (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine.
What is the SMILES notation for (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine?
The canonical SMILES for (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCCCn4ccnc4)C[C@H]4C[C@H](NCCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine?
The InChIKey is MKSAPWYHFHVWFV-OPZCBVFNSA-N. The full InChI is InChI=1S/C39H66N6/c1-29(2)9-6-10-30(3)33-11-12-34-37-35(14-16-39(33,34)5)38(4)15-13-32(42-17-7-21-44-23-19-40-27-44)25-31(38)26-36(37)43-18-8-22-45-24-20-41-28-45/h19-20,23-24,27-37,42-43H,6-18,21-22,25-26H2,1-5H3/t30-,31-,32-,33-,34+,35+,36-,37+,38+,39-/m1/s1.
What are the key properties of (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine?
(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine has a molecular weight of 619.00 g/mol, XLogP of 8.21, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine is sourced from PubChem (CID 73355105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).