(5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol

C29H52N4O2 — CID 70398929

IUPAC(5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol
SMILESCN1CCN([C@H]2C[C@H]3[C@@H]4C[C@@H](N5CCN(C)CC5)[C@@]5(O)CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1
InChIInChI=1S/C29H52N4O2/c1-27-10-7-22-21(23(27)20-24(26(27)34)32-15-11-30(3)12-16-32)19-25(33-17-13-31(4)14-18-33)29(35)9-6-5-8-28(22,29)2/h21-26,34-35H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+/m1/s1
InChIKeyYSAVWOQVYQUBSY-CVENDDKTSA-N
MW488.76 g/mol
LogP2.35
Rot. Bonds2

About (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol

(5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol (PubChem CID 70398929) has the molecular formula C29H52N4O2 and a molecular weight of 488.76 g/mol. Its IUPAC name is (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol.

Molecular Properties

Compound Name(5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol
PubChem CID70398929
Molecular FormulaC29H52N4O2
Molecular Weight488.76 g/mol
Exact Mass488.41
IUPAC Name(5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol
SMILESCN1CCN([C@H]2C[C@H]3[C@@H]4C[C@@H](N5CCN(C)CC5)[C@@]5(O)CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1
InChIInChI=1S/C29H52N4O2/c1-27-10-7-22-21(23(27)20-24(26(27)34)32-15-11-30(3)12-16-32)19-25(33-17-13-31(4)14-18-33)29(35)9-6-5-8-28(22,29)2/h21-26,34-35H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+/m1/s1
InChIKeyYSAVWOQVYQUBSY-CVENDDKTSA-N
XLogP2.35
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.76
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol?
The IUPAC name of (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol (CID 70398929) is (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol.
What is the SMILES notation for (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol?
The canonical SMILES for (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol is CN1CCN([C@H]2C[C@H]3[C@@H]4C[C@@H](N5CCN(C)CC5)[C@@]5(O)CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1.
What is the InChIKey of (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol?
The InChIKey is YSAVWOQVYQUBSY-CVENDDKTSA-N. The full InChI is InChI=1S/C29H52N4O2/c1-27-10-7-22-21(23(27)20-24(26(27)34)32-15-11-30(3)12-16-32)19-25(33-17-13-31(4)14-18-33)29(35)9-6-5-8-28(22,29)2/h21-26,34-35H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+/m1/s1.
What are the key properties of (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol?
(5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol has a molecular weight of 488.76 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-6,16-bis(4-methylpiperazin-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,17-diol is sourced from PubChem (CID 70398929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).