(3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol

C27H41NO2 — CID 98051240

IUPAC(3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol
SMILESCC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C[C@@H]2O[C@@H]3C[C@H](C)CN[C@H]3[C@@H](C)[C@@H]12
InChIInChI=1S/C27H41NO2/c1-14-9-24-26(28-13-14)16(3)25-15(2)20-11-22-19(21(20)12-23(25)30-24)6-5-17-10-18(29)7-8-27(17,22)4/h5,14,16,18-19,21-26,28-29H,6-13H2,1-4H3/t14-,16-,18-,19-,21-,22-,23-,24+,25+,26-,27-/m0/s1
InChIKeyAROKXPQLAKZWRT-SVBPGUPTSA-N
MW411.63 g/mol
LogP4.86
Rot. Bonds

About (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol

(3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol (PubChem CID 98051240) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol.

Molecular Properties

Compound Name(3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol
PubChem CID98051240
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol
SMILESCC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C[C@@H]2O[C@@H]3C[C@H](C)CN[C@H]3[C@@H](C)[C@@H]12
InChIInChI=1S/C27H41NO2/c1-14-9-24-26(28-13-14)16(3)25-15(2)20-11-22-19(21(20)12-23(25)30-24)6-5-17-10-18(29)7-8-27(17,22)4/h5,14,16,18-19,21-26,28-29H,6-13H2,1-4H3/t14-,16-,18-,19-,21-,22-,23-,24+,25+,26-,27-/m0/s1
InChIKeyAROKXPQLAKZWRT-SVBPGUPTSA-N
XLogP4.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol with MolForge

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Related Compounds

(3S,3'R,3'aS,6bS,9R,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CID 134852210
(3'R,3'aS,6'S,7'aS,9R)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CID 172897585
2,2,2-trifluoro-N-[2-[(4S,5S,8S,10R,12S,15S,16S,21S,24R,25S)-21-hydroxy-2,4,8,24-tetramethyl-11-oxa-6-azahexacyclo[13.11.0.03,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]ethyl]acetamide
CID 163959537
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,10R,10aS,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,10a,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 3032762
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,10R,10aS,11S,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,10,10a,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,11-diol
CID 91871144
(3'R,7'aR,9R)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 16760526
(3R,3'R,3'aR,6'S,6aR,6bS,7'aR,9R,11aR,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 124750349
(3R,3'S,3'aR,6'S,6aS,6bR,7'aS,9S,11aR,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 11891246
(1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol
CID 23239778
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-propylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
CID 58339699
4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
CID 73048711
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol;benzyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;methane
CID 158883369

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol?
The IUPAC name of (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol (CID 98051240) is (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol.
What is the SMILES notation for (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol?
The canonical SMILES for (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C[C@@H]2O[C@@H]3C[C@H](C)CN[C@H]3[C@@H](C)[C@@H]12.
What is the InChIKey of (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol?
The InChIKey is AROKXPQLAKZWRT-SVBPGUPTSA-N. The full InChI is InChI=1S/C27H41NO2/c1-14-9-24-26(28-13-14)16(3)25-15(2)20-11-22-19(21(20)12-23(25)30-24)6-5-17-10-18(29)7-8-27(17,22)4/h5,14,16,18-19,21-26,28-29H,6-13H2,1-4H3/t14-,16-,18-,19-,21-,22-,23-,24+,25+,26-,27-/m0/s1.
What are the key properties of (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol?
(3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol has a molecular weight of 411.63 g/mol, XLogP of 4.86, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,8S,10R,12S,14S,15S,20S,23R,24S)-2,4,8,23-tetramethyl-11-oxa-6-azahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,17-dien-20-ol is sourced from PubChem (CID 98051240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).