(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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

C29H38INO4 — CID 10393632

About (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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 10393632) has the molecular formula C29H38INO4 and a molecular weight of 591.53 g/mol. Its IUPAC name is (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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: 10393632
• Molecular Formula: C29H38INO4
• Molecular Weight: 591.53 g/mol
• Exact Mass: 591.18
• IUPAC Name: (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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
• SMILES: CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)OC/C=C/I)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
• InChI: InChI=1S/C29H38INO4/c1-26(2,34-14-4-12-30)21-16-27-9-10-29(21,33-3)25-28(27)11-13-31(17-18-5-6-18)22(27)15-19-7-8-20(32)24(35-25)23(19)28/h4,7-8,12,18,21-22,25,32H,5-6,9-11,13-17H2,1-3H3/b12-4+/t21-,22-,25-,27-,28+,29+/m1/s1
• InChIKey: XKDHFDPDYDYJRA-YXXJESGKSA-N
• XLogP: 5.36
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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 10393632) is (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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]1C(C)(C)OC/C=C/I)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.

What is the InChIKey of (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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 XKDHFDPDYDYJRA-YXXJESGKSA-N. The full InChI is InChI=1S/C29H38INO4/c1-26(2,34-14-4-12-30)21-16-27-9-10-29(21,33-3)25-28(27)11-13-31(17-18-5-6-18)22(27)15-19-7-8-20(32)24(35-25)23(19)28/h4,7-8,12,18,21-22,25,32H,5-6,9-11,13-17H2,1-3H3/b12-4+/t21-,22-,25-,27-,28+,29+/m1/s1.

What are the key properties of (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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 591.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[2-[(E)-3-iodoprop-2-enoxy]propan-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 10393632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).