(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

C27H45NO5 — CID 146159862

IUPAC(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
SMILESCC1CCC2N(C1)CC1C(C(O)C[C@]3(O)C1CC1C3CC(O)C3CC(O)CC[C@@]31C)[C@]2(C)O
InChIInChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27+/m1/s1
InChIKeyIDFMBIWPULRZOJ-IAXPBYHHSA-N
MW463.66 g/mol
LogP1.76
Rot. Bonds

About (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

(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 (PubChem CID 146159862) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146159862
Molecular FormulaC27H45NO5
Molecular Weight463.66 g/mol
Exact Mass463.33
IUPAC Name(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
SMILESCC1CCC2N(C1)CC1C(C(O)C[C@]3(O)C1CC1C3CC(O)C3CC(O)CC[C@@]31C)[C@]2(C)O
InChIInChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27+/m1/s1
InChIKeyIDFMBIWPULRZOJ-IAXPBYHHSA-N
XLogP1.76
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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
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
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
(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
6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol
CID 162964702
(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
(1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol
CID 163145770
(1R,2S,6S,9S,10R,11S,14R,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 12993509
(1S,2R,6R,9R,10R,11S,14R,15R,18R,20R,23S,24R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 154827818
(1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
CID 98481046

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCC2N(C1)CC1C(C(O)C[C@]3(O)C1CC1C3CC(O)C3CC(O)CC[C@@]31C)[C@]2(C)O.
What is the InChIKey of (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?
The InChIKey is IDFMBIWPULRZOJ-IAXPBYHHSA-N. The full InChI is InChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.66 g/mol, XLogP of 1.76, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146159862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).