(1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one

C29H47N3O2 — CID 77461631

IUPAC(1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one
SMILESCC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)N1
InChIInChI=1S/C29H47N3O2/c1-16(2)24-30-21-11-12-28-15-29(28)19(9-10-20(28)27(21,6)31-24)25(4)13-18(33)23(17(3)32(7)8)26(25,5)14-22(29)34/h16-21,23,33H,9-15H2,1-8H3,(H,30,31)/t17-,18+,19-,20-,21-,23-,25-,26+,27-,28+,29-/m0/s1
InChIKeyZGEKJOYQLKDFAH-CTWIKKIVSA-N
MW469.71 g/mol
LogP4.28
Rot. Bonds3

About (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one

(1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one (PubChem CID 77461631) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one.

Molecular Properties

Compound Name(1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one
PubChem CID77461631
Molecular FormulaC29H47N3O2
Molecular Weight469.71 g/mol
Exact Mass469.37
IUPAC Name(1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one
SMILESCC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)N1
InChIInChI=1S/C29H47N3O2/c1-16(2)24-30-21-11-12-28-15-29(28)19(9-10-20(28)27(21,6)31-24)25(4)13-18(33)23(17(3)32(7)8)26(25,5)14-22(29)34/h16-21,23,33H,9-15H2,1-8H3,(H,30,31)/t17-,18+,19-,20-,21-,23-,25-,26+,27-,28+,29-/m0/s1
InChIKeyZGEKJOYQLKDFAH-CTWIKKIVSA-N
XLogP4.28
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one?
The IUPAC name of (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one (CID 77461631) is (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one.
What is the SMILES notation for (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one?
The canonical SMILES for (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one is CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)N1.
What is the InChIKey of (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one?
The InChIKey is ZGEKJOYQLKDFAH-CTWIKKIVSA-N. The full InChI is InChI=1S/C29H47N3O2/c1-16(2)24-30-21-11-12-28-15-29(28)19(9-10-20(28)27(21,6)31-24)25(4)13-18(33)23(17(3)32(7)8)26(25,5)14-22(29)34/h16-21,23,33H,9-15H2,1-8H3,(H,30,31)/t17-,18+,19-,20-,21-,23-,25-,26+,27-,28+,29-/m0/s1.
What are the key properties of (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one?
(1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one has a molecular weight of 469.71 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,10S,11R,14S,15S,17R,18S,19R)-18-[(1S)-1-(dimethylamino)ethyl]-17-hydroxy-10,15,19-trimethyl-8-propan-2-yl-7,9-diazahexacyclo[12.7.0.01,3.03,11.06,10.015,19]henicos-7-en-21-one is sourced from PubChem (CID 77461631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).