(4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

C34H51NO5 — CID 167510042

IUPAC(4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CC[C@@H](C)[C@H]1CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]13C)C2
InChIInChI=1S/C34H51NO5/c1-20(5-10-31(39)35-14-12-21-15-25(40-4)7-6-22(21)19-35)26-8-9-27-32-28(18-30(38)34(26,27)3)33(2)13-11-24(36)16-23(33)17-29(32)37/h6-7,15,20,23-24,26-30,32,36-38H,5,8-14,16-19H2,1-4H3/t20-,23+,24-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1
InChIKeyPEUDQYZRMKMFEI-RIONPNTHSA-N
MW553.78 g/mol
LogP4.96
Rot. Bonds5

About (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

(4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 167510042) has the molecular formula C34H51NO5 and a molecular weight of 553.78 g/mol. Its IUPAC name is (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
PubChem CID167510042
Molecular FormulaC34H51NO5
Molecular Weight553.78 g/mol
Exact Mass553.38
IUPAC Name(4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CC[C@@H](C)[C@H]1CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]13C)C2
InChIInChI=1S/C34H51NO5/c1-20(5-10-31(39)35-14-12-21-15-25(40-4)7-6-22(21)19-35)26-8-9-27-32-28(18-30(38)34(26,27)3)33(2)13-11-24(36)16-23(33)17-29(32)37/h6-7,15,20,23-24,26-30,32,36-38H,5,8-14,16-19H2,1-4H3/t20-,23+,24-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1
InChIKeyPEUDQYZRMKMFEI-RIONPNTHSA-N
XLogP4.96
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.78
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The IUPAC name of (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 167510042) is (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.
What is the SMILES notation for (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The canonical SMILES for (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is COc1ccc2c(c1)CCN(C(=O)CC[C@@H](C)[C@H]1CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]13C)C2.
What is the InChIKey of (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The InChIKey is PEUDQYZRMKMFEI-RIONPNTHSA-N. The full InChI is InChI=1S/C34H51NO5/c1-20(5-10-31(39)35-14-12-21-15-25(40-4)7-6-22(21)19-35)26-8-9-27-32-28(18-30(38)34(26,27)3)33(2)13-11-24(36)16-23(33)17-29(32)37/h6-7,15,20,23-24,26-30,32,36-38H,5,8-14,16-19H2,1-4H3/t20-,23+,24-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1.
What are the key properties of (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
(4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 553.78 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 167510042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).