(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one

C36H52N2O3 — CID 134146002

IUPAC(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cnoc6[C@](C)(C(=O)N6CCCCC6)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H52N2O3/c1-22-11-13-32(3)15-16-34(5)25(28(32)23(22)2)19-26(39)29-33(4)20-24-21-37-41-30(24)36(7,27(33)12-14-35(29,34)6)31(40)38-17-9-8-10-18-38/h19,21-23,27-29H,8-18,20H2,1-7H3/t22-,23+,27-,28+,29-,32-,33+,34-,35-,36-/m1/s1
InChIKeyDVYHKWVUCSRXEU-SABAAONOSA-N
MW560.82 g/mol
LogP7.54
Rot. Bonds1

About (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one

(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one (PubChem CID 134146002) has the molecular formula C36H52N2O3 and a molecular weight of 560.82 g/mol. Its IUPAC name is (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one.

Molecular Properties

Compound Name(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one
PubChem CID134146002
Molecular FormulaC36H52N2O3
Molecular Weight560.82 g/mol
Exact Mass560.40
IUPAC Name(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cnoc6[C@](C)(C(=O)N6CCCCC6)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H52N2O3/c1-22-11-13-32(3)15-16-34(5)25(28(32)23(22)2)19-26(39)29-33(4)20-24-21-37-41-30(24)36(7,27(33)12-14-35(29,34)6)31(40)38-17-9-8-10-18-38/h19,21-23,27-29H,8-18,20H2,1-7H3/t22-,23+,27-,28+,29-,32-,33+,34-,35-,36-/m1/s1
InChIKeyDVYHKWVUCSRXEU-SABAAONOSA-N
XLogP7.54
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one?
The IUPAC name of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one (CID 134146002) is (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one.
What is the SMILES notation for (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one?
The canonical SMILES for (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cnoc6[C@](C)(C(=O)N6CCCCC6)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one?
The InChIKey is DVYHKWVUCSRXEU-SABAAONOSA-N. The full InChI is InChI=1S/C36H52N2O3/c1-22-11-13-32(3)15-16-34(5)25(28(32)23(22)2)19-26(39)29-33(4)20-24-21-37-41-30(24)36(7,27(33)12-14-35(29,34)6)31(40)38-17-9-8-10-18-38/h19,21-23,27-29H,8-18,20H2,1-7H3/t22-,23+,27-,28+,29-,32-,33+,34-,35-,36-/m1/s1.
What are the key properties of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one?
(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one has a molecular weight of 560.82 g/mol, XLogP of 7.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-22-(piperidine-1-carbonyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-13-one is sourced from PubChem (CID 134146002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).