(5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol

C30H45NO4 — CID 67942003

IUPAC(5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol
SMILESCOC[C@]1(OC)CC[C@H]2[C@@H]3CC[C@@]4(O)CC(OC)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C30H45NO4/c1-28-18-24(20-7-9-21(10-8-20)31(2)3)27-23(25(28)14-16-30(28,35-6)19-33-4)13-15-29(32)17-22(34-5)11-12-26(27)29/h7-10,22-25,32H,11-19H2,1-6H3/t22?,23-,24+,25-,28-,29+,30+/m0/s1
InChIKeyQTDJEXVIUWGFIW-XPDWMFJNSA-N
MW483.69 g/mol
LogP5.32
Rot. Bonds6

About (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol

(5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol (PubChem CID 67942003) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol.

Molecular Properties

Compound Name(5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol
PubChem CID67942003
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name(5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol
SMILESCOC[C@]1(OC)CC[C@H]2[C@@H]3CC[C@@]4(O)CC(OC)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C30H45NO4/c1-28-18-24(20-7-9-21(10-8-20)31(2)3)27-23(25(28)14-16-30(28,35-6)19-33-4)13-15-29(32)17-22(34-5)11-12-26(27)29/h7-10,22-25,32H,11-19H2,1-6H3/t22?,23-,24+,25-,28-,29+,30+/m0/s1
InChIKeyQTDJEXVIUWGFIW-XPDWMFJNSA-N
XLogP5.32
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol?
The IUPAC name of (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol (CID 67942003) is (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol.
What is the SMILES notation for (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol?
The canonical SMILES for (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol is COC[C@]1(OC)CC[C@H]2[C@@H]3CC[C@@]4(O)CC(OC)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol?
The InChIKey is QTDJEXVIUWGFIW-XPDWMFJNSA-N. The full InChI is InChI=1S/C30H45NO4/c1-28-18-24(20-7-9-21(10-8-20)31(2)3)27-23(25(28)14-16-30(28,35-6)19-33-4)13-15-29(32)17-22(34-5)11-12-26(27)29/h7-10,22-25,32H,11-19H2,1-6H3/t22?,23-,24+,25-,28-,29+,30+/m0/s1.
What are the key properties of (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol?
(5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol has a molecular weight of 483.69 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-3,17-dimethoxy-17-(methoxymethyl)-13-methyl-1,2,3,4,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-5-ol is sourced from PubChem (CID 67942003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).