(8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C26H32N4O2 — CID 15011102

IUPAC(8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4cc(Cn5ccnc5)c(O)c(Cn5ccnc5)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H32N4O2/c1-26-7-6-19-20(23(26)4-5-24(26)31)3-2-18-21(19)12-17(13-29-10-8-27-15-29)25(32)22(18)14-30-11-9-28-16-30/h8-12,15-16,19-20,23-24,31-32H,2-7,13-14H2,1H3/t19-,20+,23-,24-,26-/m0/s1
InChIKeyPXZIEZQMJICMJM-CQHNIDLLSA-N
MW432.57 g/mol
LogP4.10
Rot. Bonds4

About (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 15011102) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID15011102
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name(8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4cc(Cn5ccnc5)c(O)c(Cn5ccnc5)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H32N4O2/c1-26-7-6-19-20(23(26)4-5-24(26)31)3-2-18-21(19)12-17(13-29-10-8-27-15-29)25(32)22(18)14-30-11-9-28-16-30/h8-12,15-16,19-20,23-24,31-32H,2-7,13-14H2,1H3/t19-,20+,23-,24-,26-/m0/s1
InChIKeyPXZIEZQMJICMJM-CQHNIDLLSA-N
XLogP4.10
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
(8S,9S,13S,14R,17S)-2,4-dibromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124541701
(8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10592550
(8R,9R,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92534226
(13S,17S)-2-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10425914
(8R,9S,13S,14S,17S)-2-amino-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-sulfonic acid
CID 141107756
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(8R,9S,13S,14S,17S)-2,4-bis(2-chloroethynyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 101236893
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 15011102) is (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4cc(Cn5ccnc5)c(O)c(Cn5ccnc5)c4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PXZIEZQMJICMJM-CQHNIDLLSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-26-7-6-19-20(23(26)4-5-24(26)31)3-2-18-21(19)12-17(13-29-10-8-27-15-29)25(32)22(18)14-30-11-9-28-16-30/h8-12,15-16,19-20,23-24,31-32H,2-7,13-14H2,1H3/t19-,20+,23-,24-,26-/m0/s1.
What are the key properties of (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 432.57 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-2,4-bis(imidazol-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 15011102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).