10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one

C27H41NO4 — CID 162911435

IUPAC10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one
SMILESCC1CCC2N(C1)CC1C(C(O)CC3(O)C1CC1C3CCC3=CC(=O)CCC31C)C2(C)O
InChIInChI=1S/C27H41NO4/c1-15-4-7-23-26(3,31)24-18(14-28(23)13-15)20-11-21-19(27(20,32)12-22(24)30)6-5-16-10-17(29)8-9-25(16,21)2/h10,15,18-24,30-32H,4-9,11-14H2,1-3H3
InChIKeyZKKWMLFTHMABAU-UHFFFAOYSA-N
MW443.63 g/mol
LogP2.92
Rot. Bonds

About 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one

10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one (PubChem CID 162911435) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one.

Molecular Properties

Compound Name10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one
PubChem CID162911435
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one
SMILESCC1CCC2N(C1)CC1C(C(O)CC3(O)C1CC1C3CCC3=CC(=O)CCC31C)C2(C)O
InChIInChI=1S/C27H41NO4/c1-15-4-7-23-26(3,31)24-18(14-28(23)13-15)20-11-21-19(27(20,32)12-22(24)30)6-5-16-10-17(29)8-9-25(16,21)2/h10,15,18-24,30-32H,4-9,11-14H2,1-3H3
InChIKeyZKKWMLFTHMABAU-UHFFFAOYSA-N
XLogP2.92
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,6S,9S,10S,11R,12S,14S,15S,16S,18S,20S,23R,24R)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 162340911
(10S,14R,23R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol
CID 146159862
(8R,9S,10R,13S,14S,17S)-15,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159228833
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl) formate
CID 162818737
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(8R,9S,10R,12S,13R,14S,15S)-12,15-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99573715
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8R,9S,10R,13S,14S,15R,17S)-17-hydroxy-10,13,15-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18655913
17-acetyl-15,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53462152
(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70987738

Frequently Asked Questions

What is the IUPAC name of 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one?
The IUPAC name of 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one (CID 162911435) is 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one.
What is the SMILES notation for 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one?
The canonical SMILES for 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one is CC1CCC2N(C1)CC1C(C(O)CC3(O)C1CC1C3CCC3=CC(=O)CCC31C)C2(C)O.
What is the InChIKey of 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one?
The InChIKey is ZKKWMLFTHMABAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO4/c1-15-4-7-23-26(3,31)24-18(14-28(23)13-15)20-11-21-19(27(20,32)12-22(24)30)6-5-16-10-17(29)8-9-25(16,21)2/h10,15,18-24,30-32H,4-9,11-14H2,1-3H3.
What are the key properties of 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one?
10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one has a molecular weight of 443.63 g/mol, XLogP of 2.92, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one is sourced from PubChem (CID 162911435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).