(1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

C29H41NO4 — CID 138628306

IUPAC(1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4c(CC5CC5)cc(O)c5c4[C@@]3(CCN1)[C@H]2O5
InChIInChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-8-9-29(20,33-5)24-28(27)10-11-30-21(27)14-18-17(12-16-6-7-16)13-19(31)23(34-24)22(18)28/h13,16,20-21,24,30-32H,6-12,14-15H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
InChIKeyAWGKMOIYWCQNEW-IHFGGWKQSA-N
MW467.65 g/mol
LogP4.24
Rot. Bonds4

About (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

(1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (PubChem CID 138628306) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
PubChem CID138628306
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Name(1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
SMILESCO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4c(CC5CC5)cc(O)c5c4[C@@]3(CCN1)[C@H]2O5
InChIInChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-8-9-29(20,33-5)24-28(27)10-11-30-21(27)14-18-17(12-16-6-7-16)13-19(31)23(34-24)22(18)28/h13,16,20-21,24,30-32H,6-12,14-15H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
InChIKeyAWGKMOIYWCQNEW-IHFGGWKQSA-N
XLogP4.24
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The IUPAC name of (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (CID 138628306) is (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol.
What is the SMILES notation for (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The canonical SMILES for (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4c(CC5CC5)cc(O)c5c4[C@@]3(CCN1)[C@H]2O5.
What is the InChIKey of (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
The InChIKey is AWGKMOIYWCQNEW-IHFGGWKQSA-N. The full InChI is InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-8-9-29(20,33-5)24-28(27)10-11-30-21(27)14-18-17(12-16-6-7-16)13-19(31)23(34-24)22(18)28/h13,16,20-21,24,30-32H,6-12,14-15H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol?
(1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol has a molecular weight of 467.65 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R,16R)-9-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is sourced from PubChem (CID 138628306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).