(1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione

C31H39NO5 — CID 123665879

IUPAC(1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione
SMILES[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)C3=CC(=O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]1C(C)(C)C2=O
InChIInChI=1S/C31H39NO5/c1-24(2)11-13-29-14-12-27(6)26(5)10-9-17-25(3,4)21(34)31(32-8)22(36-31)28(17,7)18(26)15-20(33)30(27,19(29)16-24)37-23(29)35/h15,17,19,22H,9-14,16H2,1-7H3/t17-,19+,22+,26+,27-,28-,29-,30+,31-/m0/s1
InChIKeyMZDGTZDSVOYWFO-XZAKBSHISA-N
MW505.66 g/mol
LogP5.45
Rot. Bonds

About (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione

(1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione (PubChem CID 123665879) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione.

Molecular Properties

Compound Name(1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione
PubChem CID123665879
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name(1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione
SMILES[C-]#[N+][C@@]12O[C@@H]1[C@]1(C)C3=CC(=O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]1C(C)(C)C2=O
InChIInChI=1S/C31H39NO5/c1-24(2)11-13-29-14-12-27(6)26(5)10-9-17-25(3,4)21(34)31(32-8)22(36-31)28(17,7)18(26)15-20(33)30(27,19(29)16-24)37-23(29)35/h15,17,19,22H,9-14,16H2,1-7H3/t17-,19+,22+,26+,27-,28-,29-,30+,31-/m0/s1
InChIKeyMZDGTZDSVOYWFO-XZAKBSHISA-N
XLogP5.45
TPSA77.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione?
The IUPAC name of (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione (CID 123665879) is (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione.
What is the SMILES notation for (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione?
The canonical SMILES for (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione is [C-]#[N+][C@@]12O[C@@H]1[C@]1(C)C3=CC(=O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]1C(C)(C)C2=O.
What is the InChIKey of (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione?
The InChIKey is MZDGTZDSVOYWFO-XZAKBSHISA-N. The full InChI is InChI=1S/C31H39NO5/c1-24(2)11-13-29-14-12-27(6)26(5)10-9-17-25(3,4)21(34)31(32-8)22(36-31)28(17,7)18(26)15-20(33)30(27,19(29)16-24)37-23(29)35/h15,17,19,22H,9-14,16H2,1-7H3/t17-,19+,22+,26+,27-,28-,29-,30+,31-/m0/s1.
What are the key properties of (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione?
(1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione has a molecular weight of 505.66 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,8R,11R,14R,15S,18S,23R)-8-isocyano-5,10,10,14,15,21,21-heptamethyl-7,24-dioxaheptacyclo[16.5.2.01,15.04,14.05,11.06,8.018,23]pentacos-3-ene-2,9,25-trione is sourced from PubChem (CID 123665879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).