(1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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

C26H35NO4 — CID 67701940

IUPAC(1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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(CC1(CC1CC1)C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)C2O5
InChIInChI=1S/C26H35NO4/c1-22(2,29)24(13-15-4-5-15)14-23-8-9-26(24,30-3)21-25(23)10-11-27-18(23)12-16-6-7-17(28)20(31-21)19(16)25/h6-7,15,18,21,27-29H,4-5,8-14H2,1-3H3/t18-,21?,23-,24?,25+,26+/m1/s1
InChIKeyGUKYZWVUNVGHHQ-TYVPCQCXSA-N
MW425.57 g/mol
LogP3.44
Rot. Bonds4

About (1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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 67701940) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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 CID67701940
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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(CC1(CC1CC1)C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)C2O5
InChIInChI=1S/C26H35NO4/c1-22(2,29)24(13-15-4-5-15)14-23-8-9-26(24,30-3)21-25(23)10-11-27-18(23)12-16-6-7-17(28)20(31-21)19(16)25/h6-7,15,18,21,27-29H,4-5,8-14H2,1-3H3/t18-,21?,23-,24?,25+,26+/m1/s1
InChIKeyGUKYZWVUNVGHHQ-TYVPCQCXSA-N
XLogP3.44
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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 67701940) is (1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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(CC1(CC1CC1)C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)C2O5.
What is the InChIKey of (1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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 GUKYZWVUNVGHHQ-TYVPCQCXSA-N. The full InChI is InChI=1S/C26H35NO4/c1-22(2,29)24(13-15-4-5-15)14-23-8-9-26(24,30-3)21-25(23)10-11-27-18(23)12-16-6-7-17(28)20(31-21)19(16)25/h6-7,15,18,21,27-29H,4-5,8-14H2,1-3H3/t18-,21?,23-,24?,25+,26+/m1/s1.
What are the key properties of (1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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 425.57 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,15R)-16-(cyclopropylmethyl)-16-(2-hydroxypropan-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 67701940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).