(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one

C43H55NO5 — CID 59075649

About (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one

(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one (PubChem CID 59075649) has the molecular formula C43H55NO5 and a molecular weight of 665.91 g/mol. Its IUPAC name is (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one.

Molecular Properties

• Compound Name: (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one
• PubChem CID: 59075649
• Molecular Formula: C43H55NO5
• Molecular Weight: 665.91 g/mol
• Exact Mass: 665.41
• IUPAC Name: (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one
• SMILES: C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C(C)C(C)=O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O
• InChI: InChI=1S/C43H55NO5/c1-21(2)34-37(48)32-31-25(28-20-39(5,6)49-40(7,8)33(28)36(31)47)19-26-27-18-24-12-13-29-41(9,16-14-22(3)23(4)45)30(46)15-17-42(29,10)43(24,11)38(27)44(34)35(26)32/h14,16,19-20,22,24,29-30,33-34,36,46-47H,1,12-13,15,17-18H2,2-11H3/b16-14+/t22?,24?,29-,30-,33?,34-,36+,41-,42-,43+/m0/s1
• InChIKey: ZCNDIOCISSUYFZ-LNQDNBSOSA-N
• XLogP: 8.38
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.91
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one?

The IUPAC name of (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one (CID 59075649) is (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one.

What is the SMILES notation for (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one?

The canonical SMILES for (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one is C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C(C)C(C)=O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O.

What is the InChIKey of (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one?

The InChIKey is ZCNDIOCISSUYFZ-LNQDNBSOSA-N. The full InChI is InChI=1S/C43H55NO5/c1-21(2)34-37(48)32-31-25(28-20-39(5,6)49-40(7,8)33(28)36(31)47)19-26-27-18-24-12-13-29-41(9,16-14-22(3)23(4)45)30(46)15-17-42(29,10)43(24,11)38(27)44(34)35(26)32/h14,16,19-20,22,24,29-30,33-34,36,46-47H,1,12-13,15,17-18H2,2-11H3/b16-14+/t22?,24?,29-,30-,33?,34-,36+,41-,42-,43+/m0/s1.

What are the key properties of (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one?

(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one has a molecular weight of 665.91 g/mol, XLogP of 8.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-8-[(E)-3-methyl-4-oxopent-1-enyl]-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one is sourced from PubChem (CID 59075649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).