(6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol

C27H43NO3 — CID 162890081

IUPAC(6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol
SMILESC[C@H]1CC[C@H]2[C@H](C)[C@H]3C[C@H](O)[C@@H]4C(=C3CN2C1)C[C@H]1[C@H]4C[C@@H](O)[C@H]2C[C@H](O)CC[C@@]21C
InChIInChI=1S/C27H43NO3/c1-14-4-5-23-15(2)17-10-25(31)26-18(20(17)13-28(23)12-14)9-21-19(26)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-17,19,21-26,29-31H,4-13H2,1-3H3/t14-,15+,16+,17+,19+,21-,22+,23-,24+,25-,26+,27+/m0/s1
InChIKeyASNJVGVDAGWRBA-OSBKOZAVSA-N
MW429.65 g/mol
LogP3.60
Rot. Bonds

About (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol

(6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol (PubChem CID 162890081) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol.

Molecular Properties

Compound Name(6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol
PubChem CID162890081
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name(6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol
SMILESC[C@H]1CC[C@H]2[C@H](C)[C@H]3C[C@H](O)[C@@H]4C(=C3CN2C1)C[C@H]1[C@H]4C[C@@H](O)[C@H]2C[C@H](O)CC[C@@]21C
InChIInChI=1S/C27H43NO3/c1-14-4-5-23-15(2)17-10-25(31)26-18(20(17)13-28(23)12-14)9-21-19(26)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-17,19,21-26,29-31H,4-13H2,1-3H3/t14-,15+,16+,17+,19+,21-,22+,23-,24+,25-,26+,27+/m0/s1
InChIKeyASNJVGVDAGWRBA-OSBKOZAVSA-N
XLogP3.60
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol with MolForge

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Related Compounds

(1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol
CID 162907941
(1R,2S,6S,9S,10S,11S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 10364556
(1S,2S,6R,9R,10R,11R,14S,15R,17S,18S,20S,23S,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 124837846
(1R,2S,6S,9R,10R,11S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 163069640
(1R,2S,9R,10S,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
CID 101189432
(6R,9S,10R,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-14-ene-17,20-diol
CID 23265645
6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
CID 162964702
(1R,2R,6R,9R,10R,11S,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 162943680
(1R,2S,6R,9S,10R,11R,14S,15S,18S,20S,23R,24R)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 162943675
(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
ethanol;bis((1R,2S,6S,9S,10S,11S,14S,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol);hydrate
CID 139057784
(1S,2S,6S,9R,10S,11S,14S,15R,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-ol
CID 162976863

Frequently Asked Questions

What is the IUPAC name of (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol?
The IUPAC name of (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol (CID 162890081) is (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol.
What is the SMILES notation for (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol?
The canonical SMILES for (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol is C[C@H]1CC[C@H]2[C@H](C)[C@H]3C[C@H](O)[C@@H]4C(=C3CN2C1)C[C@H]1[C@H]4C[C@@H](O)[C@H]2C[C@H](O)CC[C@@]21C.
What is the InChIKey of (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol?
The InChIKey is ASNJVGVDAGWRBA-OSBKOZAVSA-N. The full InChI is InChI=1S/C27H43NO3/c1-14-4-5-23-15(2)17-10-25(31)26-18(20(17)13-28(23)12-14)9-21-19(26)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-17,19,21-26,29-31H,4-13H2,1-3H3/t14-,15+,16+,17+,19+,21-,22+,23-,24+,25-,26+,27+/m0/s1.
What are the key properties of (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol?
(6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol has a molecular weight of 429.65 g/mol, XLogP of 3.60, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,10R,11R,13S,14S,15R,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-1-ene-13,17,20-triol is sourced from PubChem (CID 162890081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).