(1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 162911436

IUPAC(1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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
SMILESC[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)C[C@@]3(O)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(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/t15-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+/m0/s1
InChIKeyZKKWMLFTHMABAU-KVTZJQPTSA-N
MW443.63 g/mol
LogP2.92
Rot. Bonds

About (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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

(1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 162911436) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 Name(1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 CID162911436
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name(1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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
SMILESC[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)C[C@@]3(O)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(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/t15-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+/m0/s1
InChIKeyZKKWMLFTHMABAU-KVTZJQPTSA-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 (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol
CID 162945498
6,10,23-Trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol
CID 12444725
3,10-Dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one
CID 162920421
3,10-Dihydroxy-9-[1-(3-hydroxy-1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-1,2,3,4,4a,6,6a,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-5-one
CID 163021168
(1R,6R,9S,10R,11R,14R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
CID 24867660
(1R,2S,6R,9S,10R,11R,14R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
CID 90660485
16-Hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
CID 3706754
2-[1-[2-[(10R,14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]piperidin-4-yl]ethyl hypofluorite
CID 138510071
(1R,2S,6R,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
CID 163026956
(1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
CID 163026957
Veramarine
CID 177824320
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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 162911436) is (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)C[C@@]3(O)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(C)O.
What is the InChIKey of (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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-KVTZJQPTSA-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/t15-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+/m0/s1.
What are the key properties of (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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?
(1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-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 162911436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).