(1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene

C35H55NO3 — CID 71163037

IUPAC(1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene
SMILESCC[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C35H55NO3/c1-7-23-13-16-35(22-38-28-10-8-9-19-37-28)18-17-33(5)25(29(23)35)11-12-27-32(4)20-24-21-36-39-30(24)31(2,3)26(32)14-15-34(27,33)6/h21,23,25-29H,7-20,22H2,1-6H3/t23-,25-,26+,27-,28?,29-,32+,33-,34-,35-/m1/s1
InChIKeyJOYLSDUUUFUKMO-PLWWFGEMSA-N
MW537.83 g/mol
LogP8.72
Rot. Bonds4

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene (PubChem CID 71163037) has the molecular formula C35H55NO3 and a molecular weight of 537.83 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene
PubChem CID71163037
Molecular FormulaC35H55NO3
Molecular Weight537.83 g/mol
Exact Mass537.42
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene
SMILESCC[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C35H55NO3/c1-7-23-13-16-35(22-38-28-10-8-9-19-37-28)18-17-33(5)25(29(23)35)11-12-27-32(4)20-24-21-36-39-30(24)31(2,3)26(32)14-15-34(27,33)6/h21,23,25-29H,7-20,22H2,1-6H3/t23-,25-,26+,27-,28?,29-,32+,33-,34-,35-/m1/s1
InChIKeyJOYLSDUUUFUKMO-PLWWFGEMSA-N
XLogP8.72
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene with MolForge

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Related Compounds

(1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 70692995
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 58984469
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 159680684
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;methanol
CID 162126255
2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione
CID 89143293
(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde
CID 88951567
4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 142407555
(4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
CID 158141664
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(methoxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 89327623
tert-butyl N-(1-ethyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)carbamate
CID 123987667
(1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 143549743

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene (CID 71163037) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene is CC[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene?
The InChIKey is JOYLSDUUUFUKMO-PLWWFGEMSA-N. The full InChI is InChI=1S/C35H55NO3/c1-7-23-13-16-35(22-38-28-10-8-9-19-37-28)18-17-33(5)25(29(23)35)11-12-27-32(4)20-24-21-36-39-30(24)31(2,3)26(32)14-15-34(27,33)6/h21,23,25-29H,7-20,22H2,1-6H3/t23-,25-,26+,27-,28?,29-,32+,33-,34-,35-/m1/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene?
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene has a molecular weight of 537.83 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-20-ethyl-2,9,9,13,14-pentamethyl-17-(oxan-2-yloxymethyl)-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene is sourced from PubChem (CID 71163037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).